Publications
Submitted
J. Wu, Z. Gu, J. A. Modica, S. Chen, M. Mrksich, and G. A. Voth, “Megamolecule Self-Assembly Networks: A Combined Computational and Experimental Design Strategy”, J. Am. Chem. Soc. (under review).
Z. Yue, J. Wu, D. Teng, Z. Wang, and G. A. Voth, “Activation of the Influenza B M2 Proton Channel (BM2)”, Biochemistry (under review).
P. G. Sahrmann and G. A. Voth, “Understanding the Coarse-grained Free Energy Landscape of Phospholipids and Their Phase Separation”, Biophys. J.. (under review)
P. G. Sahrmann and G. A. Voth, “Understanding the Coarse-grained Free Energy Landscape of Phospholipids”, J. Chem. Theory Comp. (under review).
T. D. Loose, P. G. Sahrmann, T. S. Qu, and G. A. Voth, “Changing Your Martini Can Still Give You a Hangover”, J. Chem. Theory Comp. (under review).
M. Brousseau, N. E. Thomas, D. Teng, G. A. Voth, and K. A. Henzler-Wildman, “The C-terminus of the Multi-Drug Efflux Pump EmrE Prevents Proton Leak by Gating Transport”, Proc. Nat. Acad. Sci. USA (under review).
In Press
K. Liebl and G. A. Voth, “Lipid Organization by the Caveolin-1 Complex”, Biophys. J. (2024).
2024
V. Zsolnay, M. L. Gardel, D. R. Kovar, and G. A. Voth, “Cracked Actin Filaments as Mechanosensitive Receptors”, Biophys. J. 123, 3283 – 3294 (2024).
Y. Liu, C. Li, J. A. Freites, D. J. Tobias, and G. A. Voth, “Quantitative Insights into the Mechanism of Proton Conduction and Selectivity for the Human Voltage-Gated Proton Channel Hv1”, Proc. Nat. Acad. Sci. USA 121, e2407479121 (2024).
M. Dutta#, Y. Su#, G. A. Voth*, and R. V. Stahelin*, “The SARS-Cov-2 Nucleoprotein Associates With Anionic Lipid Membranes”, J. Biol. Chem. 300, 107456(1-14) (2024).
D. Teng, A. V. Mironenko, and G. A. Voth, “QM/CG-MM: Systematic Embedding of Quantum Mechanical Systems in a Coarse-grained Environment with Accurate Electrostatics”, J. Phys. Chem. A 128, 6061 – 6071 (2024).
J. Jin, and G. A. Voth, “Understanding Dynamics in Coarse-Grained Models: IV. Connection of Fine-Grained and Coarse-Grained Dynamics with the Stokes-Einstein and Stokes-Einstein-Debye Relations”, J. Chem. Phys. 161, 034114(1-21) (2024).
Y. Wang, J. Wu, V. Zsolnay, T. D. Pollard, and G. A. Voth, “Mechanism of Phosphate Release from Actin Filaments”, Proc. Nat. Acad. Sci. USA 121, e2408156121 (2024).
A. C. Oliveira, H. A. L. Filipe, C. F.G.C. Geraldes, G. A. Voth, M. J. Moreno, L. M. S. Loura, “Interaction of MRI contrast Agent [Gd(DOTA)]- with Lipid Membranes: A Molecular Dynamics Study”, Inorg. Chem. 63, 10897 – 10914 (2024).(Featured Article)
J. Beiter and G. A. Voth, “Making the Cut: Multiscale Simulation of Membrane Remodeling,” Curr. Opin. Struct. Biol. 87, 102831 (2024).
F. Aydin, H. H. Katkar, A. N. Morganthaler, A. J. Harker, D. R. Kovar, and G. A. Voth, “Prediction of the essential intermolecular contacts for side-binding of VASP on F-Actin” Cytoskeleton (2024).
Y. Liu, C. Li, M. Gupta, R. M. Stroud, and G. A. Voth, “Kinetic Network Modeling with Molecular Simulation Inputs: A Proton-Coupled Phosphate Symporter”, Biophys. J. (2024).
S. Kaiser, Z. Yue, Y. Peng, T. Nguyen, S. Chen, D. Teng, and G. A. Voth, “Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package”, J. Phys. Chem. B. 128, 4959 – 4974 (2024).
Y. Chen, X. Ma, J. H. Hack, S. Zhang, A. Peng, J. P. Dombrowski, G. A. Voth, A. Tokmakoff, M. C. Kung, and H. H. Kung, “Solvated Excess Proton as the Active Site in Methanol Dehydration: Beyond the Hydrated Hydronium Ion” J. Am. Chem. Soc. 2007, 111, 4300 – 4314 (2024).
P. Banerjee, V. Monje-Galvan, and G. A. Voth, “Cooperative Membrane Binding of HIV-1 Matrix Proteins”, J. Phys. Chem. B, 128, 2595 – 2606 (2024). PMCID: PMC10962350.
P. Banerjee, and G. A. Voth, “Conformational Transitions of the HIV-1 Gag Polyprotein Upon Multimerization an gRNA Binding“, Biopsy’s. J., 123, 42 -56 (2024). PMCID: PMC10462060.
A. Huhait, and G. A. Voth, “HIV-1 Capsid Shape, Orientation, and Entropic Elasticity Regulate Translocation into the Nuclear Pore Complex”, Proc. Nat. Acad. Sci. USA, 121, e2313737121 (2024). PMCID: PMC10823262.
B. Yoon, S. Chen, and G. A. Voth, “On the Key Influence of Amino Acid Ionic Liquid Anions on CO2 Capture“, J. Am. Chem. Soc., 146, 1612 – 1618 (2023). PMCID: PMC10798249.
P. Banerjee, K. Qu, J. A. G. Briggs, and G. A. Voth, “Molecular Dynamics Simulations of HIV-1 Matrix-Membrane Interactions at Different Stages of Viral Maturation“, Biophys. J., 123, 389 – 406.
2023
K. Ghosh, T. D. Loose, and G. A. Voth, “Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?“, J. Chem. Phys 159, 224105 (2023).
J. Wu,* W. Xue,* and G. A. Voth, “K-Means Clustering Coarse-graining (KMC-CG): A Next Generation Methodology for Determining Optimal Coarse-grained Mappings of Large Biomolecules”, J. Chem. Theory Comp. 19, 23, 8987–8997 (2023). (*Authors contributed equally). PMCID: PMC10720621.
T. D. Loose,* P. G. Sahrmann,* T. S. Qu, and G. A. Voth, “Coarse-Graining with Equivariant Neural Networks: A Path Towards Accurate and Data-Efficient Structural Models”, J. Phys. Chem. B 127, 49, 10564–10572 (2023). (*Authors contributed equally) PMCID: PMC10726966.
J. Jin, J. Hwang, and G. A. Voth, “Gaussian Representation of Coarse-Grained Interactions of Liquids: Theory, Parametrization, and Transferability”, J. Chem. Phys. 159, 184105 (2023).
J. Jin, E. K. Lee, and G. A. Voth, “Understanding Dynamics in Coarse-Grained Models: III. Roles of Rotational Motion and Translation-Rotation Coupling in Coarse-Grained Dynamics”, J. Chem. Phys. 159, 164102 (2023).
Y. Peng, A. J. Pak, A. E. P. Durumeric, P. G. Sahrmann, S. Mani, J. Jin, T. D. Loose, J. Beiter, and G. A. Voth, “OpenMSCG: A Software Tool for Bottom-up Coarse-graining“, J. Phys. Chem. B. 127, 8537–8550 (2023).
J. H. Hack, X. Ma, Y. Chen, J. P. Dombrowski, N. H. C. Lewis, C. Li, H. H. Kung, G. A. Voth, and A. Tokmakoff, “Proton Dissociation and Delocalization Under Stepwise Hydration of Zeolite HZSM-5”, J. Phys. Chem. C. 127, 16175–16186 (2023).
S. Chen, Z. Li, and G. A. Voth, “Acidic Conditions Impact Hydrophobe Transfer Across the Oil-Water Interface in Unusual Ways“, J. Phys. Chem. B. 127, 3911–3918 (2023). PMCID: PMC10166083
M. Gupta, A. J. Pak, and G. A. Voth, “Critical Mechanistic Features of HIV-1 Viral Capsid Assembly“, Sci. Adv. 9, eadd7434 (2023). PMCID: PMC9821859
G. A. Voth, and T. Haliloglu, “Deciphering the Dynamic Codes: Advances in Biomolecular Modeling and Simulation“, Curr. Opin. Struct. Biol. 81, 102642 (2023).
A. Hudait, J. H. Hurley, and G. A. Voth, “Dynamics of Upstream ESCRT Organization at the HIV-1 Budding Site“, Biophys. J. 122, 2655–2674 (2023). PMCID: PMC10397573
B. Yoon, and G. A. Voth, “Elucidating the Molecular Mechanism of CO2 Capture by Amino Acid Ionic Liquids“, J. Am. Chem. Soc. 145, 15663–15667 (2023). PMCID: PMC10375530
S. Chen, and G. A. Voth, “How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids?“, J. Phys. Chem. B. 127 ,1264–1275 (2023). PMCID: PMC9924258
Z. Yue, C. Li, and G. A. Voth, “The Role of Conformational Change and Key Glutamic Acid Residues in the ClC-ec1 Antiporter” Biophys. J. 122, 1068–1085 (2023). PMCID: PMC10111279
J. Jin, and G. A. Voth, “Statistical Mechanical Design Principles for Coarse-grained Interactions Across Different Conformational Free Energy Surfaces“, J. Phys. Chem. Lett. 14, 1354–1362 (2023). PMCID: PMC9940719
T. C. Walther, S. Kim, H. Arlt, and G. A. Voth GA, and R. V. Farese, “Structure and Function of Lipid Droplet Assembly Complexes“, Curr. Opin. Struct. Biol. 80, 102606 (2023).
K. Wang, C. W. Lee, X. Sui, S. Kim, S. Wang, A. B. Higgs, A. J, Baublis, G. A. Voth, M. Liao, T. C. Walther, and R. V. Farese Jr, “The structure of phosphatidylinositol remodeling MBOAT7 reveals its catalytic mechanism and enables inhibitor identification” Nat. Commun. 14, 3533 (2023). PMCID: PMC10267149
H. T. Kratochvil, L. C. Watkins, M. Mravic M, J. L. Thomaston, J. M. Nicoludis, L. Liu, G. A. Voth, and W. F. DeGrado, “Transient Water Wires Mediate Selective Proton Conduction in Designed Channel Proteins“, Nat. Chem. 15, 1012–1021 (2023).
J. Jin, K. S. Schweizer, and G. A. Voth, “Understanding Dynamics in Coarse-Grained Models: I. Universal Excess Entropy Scaling Relationship“, J. Chem. Phys. 158, 034103 (2023).
J. Jin, K. S. Schweizer, and G. A. Voth, “Understanding Dynamics in Coarse-Grained Models: II. Coarse-Grained Diffusion Modeled Using Hard Sphere Theory“, J. Chem. Phys. 158, 034104 (2023).
D. Beckett, and G. A. Voth, “Unveiling the catalytic mechanism of GTP hydrolysis in microtubules“, Proc. Natl. Acad. Sci. U.S.A. 120, e2305899120 (2023). PMCID: PMC10319017
A. E. P. Durumeric, and G. A. Voth, “Using classifiers to understand coarse-grained models and their fidelity with the underlying all-atom systems“, J. Chem. Phys. 158, 234101 (2023).
P. G. Sahrmann, T. D. Loose, A. E. P. Durumeric, and G. A. Voth, ” Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles“, J. Chem. Theory Comput. 19, 4402–4413 (2023). PMCID: PMC10373655
2022
Z. Yue,* Z. Wang,* and G. A. Voth, “Ion Permeation, Selectivity, and Electronic Polarization in Fluoride Channels”, Biophys. J. 121, 1336–1347(2022). (*Authors contributed equally). PMCID: PMC9034187
S. Kim, J. M. J. Swanson, and G. A. Voth, “Computational Studies of Lipid Droplets”, J. Phys. Chem. B 126, 2145-2154 (2022). (Feature Article). PMCID: PMC8957551
Yu, E. M.Y. Lee, J. A.G. Briggs, B. K. Ganser-Pornillos, O. Pornillos, and G. A. Voth, “Strain and Rupture of HIV-1 Capsids During Uncoating”, Proc. Nat. Acad. Sci. USA 119 e2117781119(1-8) (2022). PMCID: PMC8915963
A. J. Pak, A. Yu, Z. Ke, J. A. G. Briggs, and G. A. Voth, “Cooperative Multivalent Receptor Binding Promotes Exposure of the SARS-CoV-2 Fusion Machinery Core”, Nature Comm. 13, 1002 (2022). PMCID: PMC8863989
S. Kim, C. Li, R. V. Farese, Jr, T. C. Walther, and G. A. Voth, “Key Factors Governing Initial Stages of Lipid Droplet Formation”, J. Phys. Chem. B 126, 453–462 (2022). PMCID: PMC8922452
C. Li and G. A. Voth, “Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics”, J. Chem. Theory Comp. 18, 599-604 (2022). PMCID: PMC8864787
L. C. Watkins, W. F. DeGrado, and G. A. Voth, “Multiscale Simulation of an Influenza A M2 Channel Mutant Reveals Key Features of Its Markedly Different Proton Transport Behavior”, J. Am. Chem. Soc. 144, 769−776 (2022). PMCID: PMC8834648
J. Zuchniarz, Y. Liu, C. Li, and G. A. Voth, “Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values”, J. Phys. Chem. B. 126, 7321−7330 (2022). PMCID: PMC9528908
F. -C. Tsai, J. M. Henderson, Z. Jarin, E. Kremneva, J. Pernier, O. Mikhajlov, J. Manzi, L. C. Clainche, G. A. Voth, P. Lappalainen, and P. Bassereau, “Activated I-BAR IRSp53 clustering controls the formation of VASP-actin-based membrane protrusions”, Sci. Adv. 8, eabp8677 (2022). PMCID: PMC9565809
J. Jin, A. J. Pak, A. E. P. Durumeric, T. D. Loose, and G. A. Voth, “Bottom-up Coarse-Graining: Principles and Perspectives”, J. Chem. Theory Comput. 18, 5759–5791 (2022). PMCID: PMC9558379
T. D. Loose, P. G. Sahrmann, and G. A. Voth, “Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics”, J. Chem. Theory Comput. 18, 5856–5863 (2022). PMCID: PMC9558744
W. H. Ryu, and G. A. Voth, “Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching”, J. Phys. Chem. A. 126, 6004–6019 (2022). PMCID: PMC9466601
Y. Liu, C. Li, and G. A. Voth, “Generalized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in Proteins”, J. Phys. Chem. B. 126,10452–10459 (2022).PMCID: PMC9762399
A. J. Pak, M. Gupta, M. Yeager, and G. A. Voth, “Inositol Hexakisphosphate (IP6) Accelerates Immature HIV-1 Gag Protein Assembly Towards Kinetically-Trapped Morphologies”, J. Am. Chem. Soc. 144,10417–10428 (2022). PMCID: PMC9204763
G. Wei, N. Iqbal, V. V. Courouble, A. C. Francis, P. K. Singh, A. Hudait, A. S. Annamalai, S. Bester, S. -W. Huang, N. Shkriabai, L. Briganti, R. Haney, V. N. KewalRamani, G. A. Voth, A. N. Engelman, G. B. Melikyan, P. R. Griffin, F. Asturias, and M. Kvaratskhelia, “Prion-like low complexity regions enable avid virus-host interactions during HIV-1 infection”, Nat. Commun. 13, 5879 (2022). PMCID: PMC9537594
C. Li, Z. Yue, S. Newstead, and G. A. Voth, “Proton Coupling and the Multiscale Kinetic Mechanism of a Peptide Transporter”, Biophys. J. 121, 2266–2278 (2022). PMCID: PMC9279349
S. Kim, J. Chung, H. Arlt, A. J. Oak, R. V. Farese Jnr, T. C. Walther, and G. A. Voth, “Seipin Transmembrane Segments Critically Function in Triglyceride Nucleation and Droplet Budding from the Membrane”, eLife. 11, e75808 (2022). PMCID: PMC9122495
C. Li, F. Paesani, and G. A. Voth, “Static and Dynamic Correlations in Water: Classical Ab Initio Molecular Dynamics Run at an Elevated Temperature May Not Capture Well Explicit Nuclear Quantum Effects at Ambient Temperature”,J. Chem. Theory Comput. 18, 2124–2131(2022). PMCID: PMC9059465
K. A. Dolan, M. Dutta, D. M. Kern, A. Kotecha, G. A. Voth, and S. G. Brown, “Structure of SARS-CoV-2 M protein in lipid nanodiscs”, eLife. 11, e81702.(2022). PMCID: PMC9642992
2021
V. Monje-Galvan and G. A. Voth, “Molecular Interactions of the M and E Integral Membrane Proteins of SARS-CoV-2”, Faraday Discussions 232, 49-67 (2021). PMCID: PMC8712422
C. Li and G. A. Voth, “A Quantitative Paradigm for Water Assisted Proton Transport Through Proteins and Other Confined Spaces”, Proc. Nat. Acad. Sci. USA 118, e2113141118(1-8) (2021). PMCID: In process
A. J. Pak, M. D. Purdy, M. Yeager, and G. A. Voth, “Preservation of HIV-1 Gag Helical Bundle Symmetry by Bevirimat is Central to Maturation Inhibition”, J. Am. Chem. Soc. 143, 19137−19148 (2021). PMCID: PMC8610020
P. B. Calio, C. Li, and G. A. Voth, “Resolving the Structural Debate for the Hydrated Excess Proton in Water”, J. Am. Chem. Soc. 143, 18672−18683 (2021).
T. Driscoll, T. C. Bidone, S. Ahn, A. Goisman, G. A. Voth, and M. A. Schwartz, “Integrin-Based Mechanosensing through Conformational Activation”, Biophys. J. 120, 4349–4359 (2021). PMCID: In progress
C. Li, and G. A. Voth, “Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory”, J. Phys. Chem B 125, 10471-10480 (2021). PMCID: PMC8480781
C. Li and G. A. Voth, “Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface”, J. Chem. Theory Comp. 17, 5759-5765 (2021). PMCID: PMC8444337
K. E. Homa, V. Zsolnay, C. A. Anderson, M. E. O’Connell, E. M. Neidt, G. A. Voth, T. C. Bidone,* and D. R. Kovar,* “Formin Cdc12’s Specific Actin Assembly Properties are Tailored for Cytokinesis in Fission Yeast”, Biophys. J. 120, 2984–2997 (2021). (*Co-corresponding authors) PMCID: In progress
S. Zhou, P. He, S. Dhindwal, V. L. Grum-Tokars, Y. Li, K. Parker, J. A. Modica, R. Bleher, R. dos Reis, J. Zuchniarz, V. P. Dravid, G. A. Voth, B. Roux, and M. Mrksich, “Synthesis, Characterization and Simulation of Four-Armed Megamolecules”, Biomacromolecules 22, 2363−2372 (2021).
E. Barry, R. Burns, W. Chen, G. X. de Hoe, J. M. M. de Oca, J. J. de Pablo, J. Dombrowski, J. W. Elam, A. M. Felts, G. Galli, J. Hack, Q. He, X. He, E. Hoeing, A. Iscen, B. Kash, H. Kung, N. H. C. Lewis, C. Liu, X. Ma, A. Mane, A. B. F. Martinson, K. L. Mulfort, J. Murphy, K. Mølhave, P. Nealey, Y. Qiao, V. Rozyyev, G. C. Schatz, S. J. Sibener, D. Talapin, D. Tiede, M. V. Tirrell, A. Tokmakoff, G. A. Voth, Z. Wang, Z. Ye, M. Yesibolati, N. Zaluzec, and S. B. Darling, “Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport”, Chem. Rev. 121, 9450−9501 (2021).
J. H. Hack,‡ J. P. Dombrowski,‡ X. Ma,‡ Y. Chen, N. H. C. Lewis, W. B. Carpenter, C. Li, G. A. Voth,* H. H. Kung,* and A. Tokmakoff,* “Structural Characterization of Protonated Water Clusters Confined in HZSM-5 Zeolites”, J. Am. Chem. Soc. 143, 10203-10213 (2021) (‡Authors contributed equally, *Co-corresponding authors)
S. Kim and G. A. Voth, “Physical Characterization of Triolein and Implications for Its Role in Lipid Droplet Biogenesis”, J. Phys. Chem. B 125, 6872-6888 (2021). PMCID: PMC8314861
Y. Liu, C. Li, M. Gupta, J. Finer-Moore, N. Verma, A. K. Johri, R. M. Stroud, and G. A. Voth, Key Computational Findings Reveal Proton Transfer as Driving the Functional Cycle in the Phosphate Transporter PiPT, Proc. Nat. Acad. Sci. USA 118 e2101932118 (2021)
C. Arntsen,* C.Chen,* P. B. Calio, C. Li, and G. A. Voth, The Hopping Mechanism of the Hydrated Excess Proton and Its Contribution to Proton Diffusion in Water, J. Chem. Phys. 154, 194506(1-11) (2021). (*Authors contributed equally)
S. Mani, H. H. Katkar, and G. A. Voth, Compressive and Tensile Deformations Alter ATP Hydrolysis and Phosphate Release Rates in Actin Filaments, J. Chem. Theory Comp. 17, 1900-1913 (2021).
G. M. Hocky, C. V. Sindelar, W. Cao, G. A. Voth, and E. M. De La Cruz, Structural Basis of Fast- And Slow-Severing Actin-Cofilactin Boundaries, J. Biol. Chem. 296, 100337 (2021). PMCID: PMC7961102
Y. Han,* J. Jin,* and G. A. Voth, Constructing Many-Body Dissipative Particle Dynamics Models of Fluids from Bottom-up Coarse-Graining, J. Chem. Phys. 154, 084122(1-15) (2021). (*Authors contributed equally)
Z. Jarin, J. Newhouse, and G. A. Voth, Coarse-grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover, J. Chem. Theory Comp. 17, 1170–1180 (2021). PMCID: PMC7876797
J. Jin, Y. Han, A. J. Pak, and G. A. Voth, A New One-Site Coarse-Grained Model for Water: Bottom-Up Many-body Projected Water (BUMPer). I. General Theory and Model, J. Chem. Phys. 154, 044104(1-22) (2021). PMCID: PMC7826168
J. Jin, A. J. Pak, Y. Han, and G. A. Voth, A New One-Site Coarse-Grained Model for Water: Bottom-Up Many-Body Projected Water (BUMPer). II. Temperature Transferability and Structural Properties at Low Temperature, J. Chem. Phys. 154, 044105(1-21) (2021). PMCID: PMC7826166
A. Tan,# A. J. Pak,# D. R. Morado, G. A. Voth,* and J. A. G. Briggs,* Immature HIV-1 Assembles From Gag Dimers Leaving Partial Hexamers at Lattice Edges as Substrates for Proteolytic Maturation, Proc. Nat. Acad. Sci. USA 118, e2020054118 (2021). (#Authors contributed equally, *Corresponding authors). PMCID: PMC7826355
Z. Jarin, A. J. Pak, P. Bassereau, and G. A. Voth, Lipid-Composition-Mediated Forces Can Stabilize Tubular Assemblies of I-BAR Proteins, Biophys. J. 120, 46–54 (2021). PMCID: PMC7820731
A. Yu, A. J. Pak, P. He, V. Monje-Galvan, L. Casalino, Z. Gaieb, A. C. Dommer, R. E. Amaro, and G. A. Voth, A Multiscale Coarse-grained Model of the SARS-CoV-2 Virion, Biophys. J. 120, 1097–1104 (2021). PMCID: PMC7695975
2020
V. Zsolnay, H. H. Katkar, S. Z. Chou, T. D. Pollard, and G. A. Voth, Structural Basis for Polarized Elongation of Actin Filaments, Proc. Nat. Acad. Sci. USA 117, 30458–30464 (2020). PMCID: PMC7720195
J. Jin, A. Yu, and G. A. Voth, Temperature and Phase Transferable Bottom-up Coarse-Grained Models J. Chem. Theory Comp. 16, 6823–6842 (2020).
P. B. Calio, C. Li, and G. A. Voth, Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions, J. Phys. Chem. B 124, 8868–8876 (2020).
P. B. Calio, G. M. Hocky, and G. A. Voth, Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water, J. Chem. Theory Comp. 16, 5675–5684 (2020).
L. C. Watkins, W. F. DeGrado, and G. A. Voth, Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics, J. Am. Chem. Soc. 142, 17425-17433 (2020). PMCID: PMC7564090
A. V. Mironenko and G. A. Voth, Density Functional Theory-based Quantum Mechanics/Coarse-grained Molecular Mechanics: Theory and Implementation, J. Chem. Theory Comp. 16, 6329−6342 (2020).
A. Yu, E. M.Y. Lee, J. Jin, and Gregory A. Voth, Atomic-scale Characterization of Mature HIV-1 Capsid Stabilization by Inositol Hexakisphosphate (IP6), Science Advances 6, eabc645 (2020). PMCID: PMC74944349
V. Monje-Galvan and G. A. Voth, Binding Mechanism of the Matrix Domain of HIV-1 Gag on Lipid Membranes, eLife 9, e58621 (2020). PMCID: PMC7476761
C. Li, Z. Yue, L. M. Espinoza-Fonseca, and G. A. Voth, Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale, Biophys. J. 119, 1033-1040 (2020). PMCID: PMC7474205. [See also S. Khalid and S. Newstead, “New and Notable: A Computational Swiss Army Knife Approach to Unraveling the Secrets of Proton Movement through SERCA”, Biophys. J. 119, 890-891 (2020).]
A. Martyna, B. Bahsoun, J. J. Madsen, F. St. J. S. Jackson, M. D. Badham, G. A. Voth, and J. S. Rossman, Cholesterol Alters the Orientation and Activity of the Influenza Virus M2 Amphipathic Helix in the Membrane, J. Phys. Chem. B 124, 6738-6747 (2020). PMCID: PMC7515559
X. Ma, C. Li, A. B. F. Martinson, and G. A. Voth, Water Assisted Proton Transport in Confined Nanochannels, J. Phys. Chem. C 124, 16186−16201 (2020).
Z. Li, C. Li, Z. Wang, and G. A. Voth, What Coordinate Best Describes the Affinity of the Hydrated Excess Proton for the Air-Water Interface? J. Phys. Chem. B, 124, 5039–5046 (2020).
D. Tong and G. A. Voth, Microtubule Simulations Provide Insight into the Molecular Mechanism Underlying Dynamic Instability, Biophys. J. 118, 2938–2951 (2020). PMCID: PMC7300308
T. G. Flower, Y. Takahashi, A. Hudait, K. Rose, N. Tjahjono, A. J. Pak, A. L. Yokom, X. Liang, H.-G. Wang, F. Bouamr, G. A. Voth, and J. H. Hurley, A Helical Assembly of Human ESCRT-I Scaffolds Reverse-Topology Membrane Scission, Nat. Struct. Mol. Biol. 27, 570–580 (2020). PMCID: PMC7339825
S. Mani, D. J. Cosgrove, and G. A. Voth, Anisotropic Motions of Fibrils Dictated by Their Orientations in the Lamella: A Coarse-Grained Model of a Plant Cell Wall, J. Phys. Chem. B 124, 3527-3539 (2020).
Z. Li and G. A. Voth, Interfacial Solvation and Slow Transport of Hydrated Excess Protons in Non-ionic Reverse Micelles, Phys. Chem. Chem. Phys. 22, 10753-10763 (2020).
T. Dannenhoffer-Lafage, and G. A. Voth, Reactive Coarse-grained Molecular Dynamics, J. Chem. Theory Comp. 16, 2541-2549 (2020).
A. Yu, K. Skorupka, A. J. Pak, B. K. Ganser-Pornillos, O. Pornillos, and G. A. Voth, TRIM5α Self-Assembly and Compartmentalization of the HIV-1 Viral Capsid, Nature Comm. 11, 1307(1-10) (2020). PMCID: PMC7066149
Z. Wang, J. M. J. Swanson, and G. A. Voth, Local Conformational Dynamics Regulating Transport Properties of a Cl–/H+ Antiporter, J. Comput. Chem. 41, 513-519 (2020). PMCID: PMC7184886
2019
M. Bonomi, et al., Promoting Transparency and Reproducibility in Enhanced Molecular simulations, Nature Methods 16, 670-673 (2019).
T. Dannenhoffer-Lafage,* J. W. Wagner,* A. E. P. Durumeric, and G. A. Voth, Compatible Observable Decompositions for Coarse-grained Representations of Real Molecular Systems, J. Chem. Phys. 151, 134115(1-14) (2019). (*Authors contributed equally)
A. E. P. Durumeric and G. A. Voth, Adversarial-Residual-Coarse-Graining: Applying Machine Learning Theory to Systematic Molecular Coarse-Graining, J. Chem. Phys. 151, 124110(1-12) (2019).
J. Jin, A. J. Pak, and G. A. Voth, Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability, J. Chem. Phys. Lett. 10, 4549-4557 (2019). PMCID: PMC6782054
J. Jin,* Y. Han,* and G. A. Voth,Coarse-Graining Involving Virtual Sites: Centers of Symmetry Coarse-Graining, J. Chem. Phys. 150, 154103(1-15) (2019). (*Authors contributed equally)
Z. Yue, C. Li, G. A. Voth, and J. M. J. Swanson, Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules, J. Am. Chem. Soc. 141, 13421-13433 (2019). PMCID: PMC6755907
S. L. Freedman, C. Suarez,* J. D. Winkelman,* D. R. Kovar, G.A. Voth, A. R. Dinner, and G.M. Hocky, Mechanical and Kinetic Factors Drive Sorting of F-Actin Crosslinkers on Bundles, Proc. Nat. Acad. Sci. USA 116, 16192-16197 (2019). (*Authors contributed equally) PMCID: PMC6697872
L. C. Watkins, R. Liang, J. M.J. Swanson,* W. F. DeGrado, and G. A. Voth,* Proton Induced Conformational and Hydration Dynamics in the Influenza A M2 Channel, J. Am. Chem. Soc. 141, 11667-11676 (2019). (*Co-corresponding authors) PMCID: PMC6768079
Z. Jarin, F.-C. Tsai, A. Davtyan, A. J. Pak, P. Bassereau, and G. A. Voth, Unusual Organization of I-BAR Proteins on Tubular and Vesicular Membranes, Biophys. J. 117, 553-562 (2019). PMCID: PMC6697384
A. C. Schramm, G. M. Hocky, G. A. Voth, J.-L. Martiel, and E. M. De La Cruz, Plastic Deformation and Fragmentation of Strained Actin Filaments, Biophys. J. 117, 453-463 (2019). PMCID: PMC6697348
T. C. Bidone, A. V. Skeeters, P. W. Oakes, and G. A. Voth, Multiscale Model of Integrin Adhesion Assembly, PLOS Comp. Bio. 15, e1007077(1-20) (2019). PMCID: PMC6568411
T. C. Bidone, A. Polley,* J. Jin,* T. Driscoll, D. Iwamoto, D. Calderwood, M. A. Schwartz, and G. A. Voth, New Insights into the Conformational Activation of Full-Length Integrin, Biophys. J. 116, 1000-1010 (2019). (*Authors contributed equally)
J. Pak, T. Dannenhoffer-Lafage, J. J. Madsen, and G. A. Voth, Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites, J. Chem. Theory Comp. 15, 2087-2100 (2019). PMCID: PMC6416712
J. Pak, J. M. A. Grime, A. Yu, and G. A. Voth, Off-Pathway Assembly: A Broad-Spectrum Mechanism of Action for Drugs That Undermine Controlled HIV-1 Viral Capsid Formation, J. Am. Chem. Soc. 141,10214-10224 (2019). PMCID: PMC6739737
W. H. Ryu, Y. Han, and G. A. Voth, Coarse-graining of Many-body Path Integrals: Theory and Numerical Approximations, J. Chem. Phys. 150, 244103(1-11) (2019).
M. E. Sharp, F. X. Vázquez, J. W. Wagner, T. Dannenhoffer-Lafage, and G. A. Voth, Multi-Configurational Coarse-Grained Molecular Dynamics, J. Chem. Theory Comp. 15, 3306-3315 (2019). PMCID: PMC6660024
A. J. Harker, H. H. Katkar, T. C. Bidone, F. Aydin, G. A. Voth, D. A. Applewhite, and D. R. Kovar, Ena/VASP Processive Elongation is Modulated by Avidity on Actin Filaments Bundled by the Filopodia Crosslinker Fascin, Mol. Biol. Cell 30, 851-862 (2019). PMCID: PMC6589784
2018
G. A. Voth, Simulations of N-BAR Protein Interactions with Membranes, J. Phys. D: Appl. Phys. 51, 343001 (35-36) (2018). PMCID: PMC7111462
P. Bassereau et al.,The 2018 Biomembrane Curvautre and Remodeling Roadmap, J. Phys. D: Appl. Phys. 51, 343001 (2018). PMCID: PMC6333427
Z. Wang, J. M. J. Swanson,* and G. A. Voth,* Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion Flux, J. Am. Chem. Soc., 140, 16535–16543 (2018). (*Co-corresponding authors). PMCID: PMC6379079
A. J. Pak and G. A. Voth, Advances In Coarse-Grained Modeling of Bio-Macromolecular Complexes, Curr. Opin. Struct. Biol. 52, 119-126 (2018). PMCID: PMC6296860
F. Aydin,* H. H. Katkar,* and G. A. Voth, Multiscale Simulation of Actin Filaments and Actin-Associated Proteins, Biophys. Rev. 10, 1521-1535 (2018). (*Authors contributed equally) PMCID: PMC6297090
J. Jin, Y. Han, and G. A. Voth, Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding, J. Chem. Theory Comp. 14, 6159-6174 (2018).
H. H. Katkar, A. Davtyan, A. E. P. Durumeric, G. M. Hocky, A. C. Schramm, E. M. De La Cruz, and G. A. Voth, Insights into the Cooperative Nature of ATP Hydrolysis in Actin Filaments, Biophys. J. 115, 1589-1602 (2018). PMCID: PMC6260209
J. Madsen, J. M. A. Grime, J. S. Rossman, and G. A. Voth, Entropic Forces Drive Clustering and Spatial Localization of Influenza A M2 During Viral Budding, Proc. Nat. Acad. Sci. USA 115, E8595-E8603 (2018). PMCID: PMC6140502.
Y. Han, J. F. Dama, and G. A. Voth, Mesoscopic Coarse-grained Representations of Fluids Rigorously Derived from Atomistic Models, J. Chem. Phys. 149, 044104(1-20) (2018). PMID: 30068206
F. Aydin, N. Courtemanche, T. D. Pollard, and G. A. Voth, Gating Mechanisms during Actin Filament Elongation by Formins, eLife 7, e37342 (2018). PMCID: PMC6056239
R. Sun, Y. Han, J. M.J. Swanson, J. S. Tan, J. P. Rose, and G. A. Voth, Molecular Transport through Membranes: Accurate Permeability Coefficients from Multidimensional Potentials of Mean Force and Local Diffusion Constants, J. Chem. Phys. 149, 072310(1-11) (2018). PMID: 30134730
J. Jin and G. A. Voth, Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems, J. Chem. Theory Comp. 14, 2180-2197 (2018). PMID: 29481754
M. Simunovic, P. Bassereau, and G. A. Voth, Organizing Membrane-Curving Proteins: The Emerging Dynamical Picture, Curr. Opin. Struct. Biol. 51, 99-105 (2018). PMCID: PMC6165709
P.W. Oakes, T. C. Bidone, Y. Beckham, A. V. Skeeters, G. R. Ramirez-San Juan, S. P. Winter, G. A. Voth, and M. L. Gardel, The Lamellipodia is a Myosin Independent Mechanosensor, Proc. Nat. Acad. Sci. USA 115, 2646-2651 (2018). PMCID: PMC5856528
H. B. Mayes,* S. Lee,* G.A. Voth,# and J.M.J. Swanson,# Multiscale Kinetic Modeling Reveals Ensemble of Cl–/H+ Exchange Pathways in ClC-ec1 Antiporter, J. Am. Chem. Soc. 140, 1793−1804 (2018) (*Authors contributed equally, #Co-corresponding authors). PMCID: PMC5812667
A. V. Sinitskiy and G. A. Voth, Quantum Mechanics / Coarse-Grained Molecular Mechanics (QM/CG-MM), J. Chem. Phys. 148, 014102(1-16) (2018). PMID: 29332400
C. Prévost,* M. E. Sharp,* N. Kory, Q. Lin, G. A. Voth,# and R. V. Farese Jr.,# and T. C. Walther,#Mechanism and Determinants of Amphipathic Helix-Containing Proteins to Lipid Droplets, Dev. Cell. 44, 73-86 (2018). (*,#Authors contributed equally). PMCID: PMC5764114
Y. Han, J. Jin, J. Wagner, and G. A. Voth, Quantum Theory of Multiscale Coarse-graining, J. Chem. Phys. 148, 102335(1-15) (2018).
2017
J. L Parker, C. Li, A. Brinth, Z. Wang, L. Vogeley, N. Solcan, G. Ledderboge-Vucinic, J.M.J. Swanson, M. Caffrey, G. A Voth, and S. Newstead, Proton Movement and Coupling in the POT Family of Peptide Transporters, Proc. Nat. Acad. Sci. USA 114, 13182–13187 (2017). PMCID: PMC5740623
M. Simunovic, A. Šarić, J. M. Henderson, K-Y.C. Lee, and G. A. Voth, Long-range Organization of Membrane-Curving Proteins, ACS Cen. Sci. 3, 1246-1253 (2017) PMCID: PMC5746856
J. Pak, J. M. A. Grime, P. Sengupta, A. K. Chen, A. E. P. Durumeric, A. Srivastava, M. Yeager, J. A. G. Briggs, J. Lippincott-Schwartz, and G. A. Voth, Immature HIV-1 Lattice Assembly Dynamics are Regulated by Scaffolding from Nucleic Acid and the Plasma Membrane, Proc. Nat. Acad. Sci. USA 114, E10056-E10065 (2017). PMCID: PMC5703280
W. A. Elam, W. Cao, H. Kang, A. Huehn, G. M. Hocky, E. Prochniewicz, A. C. Schramm, K. Negrón, J. Garcia, T. T. Bonello, P. W. Gunning, D. D. Thomas, G. A. Voth, C. V. Sindelar, and E. M. De La Cruz, Phosphomimetic S3D-Cofilin Binds But Does Not Sever Actin Filaments, J. Biol. Chem. 292, 19565-19579 (2017). PMCID: PMC5712599
G. M. Hocky, T. Dannenhoffer-Lafage, and G. A. Voth, Coarse-grained Directed Simulation, J. Chem. Theory Comp. 13, 4593-4603 (2017). PMCID: PMC5649387
W. B. Carpenter, J. A. Fournier, R. Biswas, and G. A. Voth, and A. Tokmakoff, Delocalization and Stretch-Bend Mixing of the HOH Bend in Liquid Water, J. Chem. Phys. 147, 084503(1-10) (2017). PMID: 28863511
C. Chen, C. Arntsen, and G. A. Voth, Development of Reactive Force Fields Using Ab Initio Molecular Dynamics Simulation Minimally Biased to Experimental Data, J. Chem. Phys. 147, 161719(1-7) (2017). PMCID: PMC5584654
J. W. Wagner, T. Dannenhoffer-Lafage, J. Jin, and G. A. Voth, Extending the Range and Physical Accuracy of Coarse-grained Models: Order Parameter Dependent Interactions, J. Chem. Phys. 147, 044113(1-13) (2017). PMID: 28764380
A. Davtyan, M. Simunovic, and G. A. Voth, The Mesoscopic Membrane with Proteins Model (MesM-P), J. Chem. Phys. 147, 044101(1-12) (2017). PMCID: PMC5552407
D. Zimmermann, K. E. Homa,* G. M. Hocky,* L. W. Pollard, E. M. De La Cruz, G. A. Voth, K. M. Trybus, and D. R. Kovar Mechanosensitive Inhibition of Formin Facilitates Contractile Actomyosin Ring Assembly, Nature Commun. 8, 703 (2017). (2017). (*Authors contributed equally). PMCID: PMC5614989
A. C. Schramm, G. M. Hocky, G. A. Voth, L. Blanchoin, J.-L. Martiel, E. M. De La Cruz, Actin Filament Strain Promotes Severing and Cofilin Dissociation, Biophys. J. 112, 2624-2633 (2017). PMCID: PMC5479148
M. Simunovic, J.-B. Manneville, H.-F. Renard, E. Evergren, K. Raghunathan, D. Bhatia. A. K. Kenworthy, G. A. Voth, J. Prost, H. T. McMahon, L. Johannes, P. Bassereau, and A. Callan-Jones, Friction Mediates Scission of Tubular Membranes Scaffolded by BAR Proteins, Cell 170, 172–184 (2017). PMCID: PMC5576516
R. Liang, J. M. J. Swanson, M. Wikström, and G. A. Voth, Understanding the Essential Proton Pumping Kinetic Gates and Decoupling Mutations in Cytochrome c Oxidase, Proc. Nat. Acad. Sci. USA 114, 5924-5929 (2017). PMCID: PMC5468613
R. Biswas and G. A. Voth, Role of Solvation Structure in the Shuttling of the Hydrated Excess Proton, J. Chem. Sci. 129, 1045–1051 (2017).
C. Arntsen, C. Chen, and Gregory A. Voth, Reactive Molecular Dynamics Models from Ab Initio Molecular Dynamics Data Using Relative Entropy Minimization, Chem. Phys. Lett. 683, 573-578 (2017). PMCID: PMC5568817
R. Sun, O. Sode, J. F. Dama, and G. A. Voth, Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics, J. Chem. Theory Comp. 13, 2332−2341 (2017). PMCID: PMC5425946
S. Jang and G. A. Voth, Non-Uniqueness of Quantum Transition State Theory and General Dividing Surfaces in the Path Integral Space, J. Chem. Phys. 146, 174106(1-7) (2017).
R. Biswas, W. Carpenter, J. A. Fournier, G. A. Voth, and A. Tokmakoff , IR Spectral Assignments for the Hydrated Excess Proton in Liquid Water, J. Chem. Phys. 146, 154507(1-11) (2017). PMID: 28433032
J. R. Christensen, G. M. Hocky, A. N. Morganthaler, K. E. Homa, S. E. Hitchcock-DeGregori, G. A. Voth, and D. R. Kovar, Competition Between Tropomyosin, Fimbrin, and ADF/Cofilin Drives Their Sorting to Distinct Actin Filament Networks, eLife 6, e23152 (2017). PMCID: PMC5404920
G. A. Voth, A Multiscale Description of Mechanobiology: The Chemistry Underlying Many Life Processes, Acc. Chem. Res. 50, 594−598 (2017). (“Holy Grails in Chemistry” Issue)
J. F. Dama,* J. Jin,* and G. A. Voth, The Theory of Ultra-Coarse-Graining. 3. Coarse-grained Sites with Rapid Local Equilibrium of Internal States, J. Chem. Theory Comp. 13, 1010–1022 (2017). (*Authors contributed equally). PMID: 28112956
A. D. White, C. Knight, G. M. Hocky, G. A. Voth, Communication: Improved Ab Initio Molecular Dynamics by Minimally Biasing with Experimental Data, J. Chem. Phys. 146, 041102(1-5) (2017). PMID: 28147531
J. J. Madsen, A. V. Sinitskiy, J. Li, and G. A. Voth, Highly Coarse-grained Representations of Transmembrane Proteins, J. Chem. Theory Comp. 13, 935−944 (2017). PMCID: PMC5312841
2016
A. Davtyan, G. A. Voth, and H. C. Andersen, Dynamic Force Matching: Construction of Dynamic Coarse-Grained Models with Realistic Short Time Dynamics and Accurate Long Time Dynamics, J. Chem. Phys. 145, 224107(1-16) (2016). PMID: 27984910
S. Lee, H. B. Mayes, J. M. J. Swanson, and G. A. Voth, The Origin of Coupled Chloride and Proton Transport in a Cl–/H+ Antiporter, J. Am. Chem. Soc. 38, 14923–14930 (2016). PMCID: PMC5114699
R. Biswas, W. Carpenter, G. A. Voth, and A. Tokmakoff, Molecular Modeling and Assignment of IR Spectra of the Hydrated Excess Proton in Isotopically Dilute Water, J. Chem. Phys. 145, 154504(1-12) (2016). PMID: 27782492
R. Liang, J. M. J. Swanson, J. J. Madsen, M. Hong, W. F. DeGrado, and G. A. Voth, Acid Activation Mechanism of the Influenza A M2 Proton Channel, Proc. Nat. Acad. Sci. USA 113, E6955–E6964 (2016). PMCID: PMC5111692
R. Sun,* J. F. Dama,* J. S. Tan, J. P. Rose, and G. A. Voth, Transition-Tempered Metadynamics is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes, J. Chem. Theory Comp. 12, 5157−5169 (2016). (*Authors contributed equally)
M. Simunovic, E. Evergren, I. Golushko, C. Prévost, H.-F. Renard, L. Johannes, H. McMahon, V. Lorman, G. A. Voth, and P. Bassereau, How Curvature-Generating Proteins Build Scaffolds on Membrane Nanotubes, Proc. Nat. Acad. Sci. USA 113, 11226–11231 (2016). PMCID: PMC5056078
J. D. Winkelman,* C. Suarez,* G. M. Hocky, A. J. Harker, A. N. Morganthaler, J. R. Christensen, G. A. Voth, J. R. Bartles, and D. R. Kovar, Fascin and α-Actinin-bundled Networks Contain Intrinsic Structural Features That Drive Protein Sorting, Curr. Biol. 26, 2697–2706 (2016). (*Authors contributed equally). PMID: 27666967 PMCID: PMC5119644
J. W. Wagner,* J. F. Dama,* A. E. P. Durumeric, and G. A. Voth, On the Representability Problem and the Physical Meaning of Coarse-Grained Models, J. Chem. Phys. 145, 044108(1-12) (2016). (*Authors contributed equally)
A. Davtyan, M. Simunovic, and G. A. Voth, Multiscale Simulations of Protein Facilitated Membrane Remodeling, J. Struct. Biol. 196, 57-63 (2016). PMCID: PMC5031523
R. Liang, J. M. J. Swanson, Y. Peng, M. Wikström, and G. A. Voth, Multiscale Simulations Reveal Key Features of the Proton Pumping Mechanism in Cytochrome c Oxidase, Proc. Nat. Acad. Sci. USA 113, 7420-7425 (2016). PMCID: PMC4941487
G. M. Hocky,* J. L. Baker,* M. J. Bradley, A. V. Sinitskiy, E. M. De La Cruz, and G. A. Voth, Cations Stiffen Actin Filaments by Adhering a Key Structural Element to Adjacent Subunits, J. Phys. Chem. B 120, 4558–4567 (2016). (*Authors contributed equally). PMCID: PMC4959277
J. M. A. Grime, J. F. Dama, B. K. Ganser-Pornillos, C. L. Woodward, G. J. Jensen, M. Yeager, G. A. Voth, Coarse-grained Simulation Reveals Key Features of HIV-1 Capsid Self-Assembly, Nature Comm. 7, 11568(1-11) (2016). PMCID: PMC4869257
S. Taraphder, C. M. Maupin, J. M.J. Swanson, and G. A. Voth, Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II, J. Phys. Chem. B 120, 8389−8404 (2016). PMCID: PMC5003118.
Y. Li, J. R. Christensen, K. E. Homa, G. M. Hocky, A. Fok, J. A. Sees, G. A. Voth, and D. R. Kovar, The F-Actin Bundler α-Actinin Ain1 is Tailored for Ring Assembly and Constriction during Cytokinesis in Fission Yeast, Mol. Biol. Cell 27, 1821-1833 (2016). PMCID: PMC4884072
T. Dannenhoffer-Lafage, A. D. White, and G. A. Voth, A Direct Method for Incorporating Experimental Data into Multiscale Coarse-grained Models, J. Chem. Theory Comp. 12, 2144–2153 (2016). PMID: 27045328
C. Arntsen, J. Savage, Y.-L. S. Tse, and G. A. Voth, Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics, Fuel Cells. 16, 695-703 (2016).
S. Jang and G. A. Voth, Can Quantum Transition State Theory be Defined as a t = 0+ Limit?, J. Chem. Phys. 144, 084110(1-12) (2016).
S. Lee, J.M.J. Swanson, and G. A. Voth, Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter, Biophys. J. 110, 1334–1345 (2016). PMCID: PMC4816718.
J. Savage and G. A. Voth, Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies, J. Phys. Chem. C 120, 3176–3186 (2016).
S. Lee, R. Liang, G. A. Voth, and J.M.J. Swanson, Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins, J. Chem. Theory Comp. 12, 879–891 (2016). PMCID: PMC4750100.
C. Chen, Y.-L. S. Tse, G. E. Lindberg, C. Knight, and G. A. Voth, Hydroxide Solvation and Transport in Anion Exchange Membranes, J. Am. Chem. Soc. 38, 991–1000 (2016).
R. Biswas, Y.-L. S. Tse, A. Tokmakoff, and G. A. Voth, Role of Pre-Solvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport, J. Phys. Chem. B 120, 1793–1804 (2016). PMID: 26575795
2015
M. Simunovic, G. A. Voth, A. Callan-Jones, and P. Bassereau, “When Physics Takes Over: BAR Proteins and Membrane Curvature”, Trends Cell Biol. 25, 780-792 (2015). PMCID: PMC4831700
J. F. Dama, G. M. Hocky, R. Sun, and G. A. Voth, “Exploring Valleys Without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction”, J. Chem. Theory Comp. 11, 5638−5650 (2015). PMCID: PMC4675329
Z. Cao and G. A. Voth, “The Multiscale Coarse-Graining Method. XI. Accurate Interactions Based on the Centers of Charge of Coarse-Grained Sites”, J. Chem. Phys. 143, 243116(1-11) (2015). PMID: 26723601
Y-L. S. Tse, C. Chen, G. E. Lindberg, R. Kumar, and G. A. Voth, “Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air-Water Interface”, J. Am. Chem. Soc. 137, 12610−12616 (2015). PMID: 26366480
A. V. Sinitskiy and G. A. Voth, “A Reductionist Perspective on Quantum Statistical Mechanics: Coarse-Graining of Path Integrals”, J. Chem. Phys. 143, 094104(1-10) (2015). PMID: 26342356
J. W. Wagner,* J. F. Dama,* and G. A. Voth, “Predicting the Sensitivity of Multiscale Coarse-grained Models to their Underlying Fine-grained Model Parameters”, J. Chem. Theory Comp. 11, 3547-3560 (2015). (*Authors contributed equally) PMID: 26574440
Y. Peng, J. M. J. Swanson, S. Kang, R. Zhou, and G. A. Voth, “Hydrated Excess Protons Can Create Their Own Water Wires”, J. Phys. Chem. B 119, 9212−9218 (2015). PMCID: PMC4515783
Z. Cao, R. Kumar, Y. Peng, and G. A. Voth, “Hydrated Proton Structure and Diffusion at Platinum Surfaces”, J. Phys. Chem. C 119, 14675–14682 (2015).
Z. Cao, Y. Peng, and G. A. Voth, “Ion Transport through Ultra-Thin Electrolyte under Applied Voltages”, J. Phys. Chem. B 119, 7516–7521 (2015). PMID: 25556845
M. Simunovic and G. A. Voth, “Membrane Tension Controls the Assembly of Curvature-Generating Proteins”, Nature Commun. 6, 7219(1-8) (2015). doi: 10.1038/ncomms8219. PMCID: PMC4455092
A. D. White, J. F. Dama, and G. A. Voth, “Designing Free Energy Surfaces that Match Experimental Data with Metadynamics”, J. Chem. Theory Comp. 11, 2451-2460 (2015).
Y.-L. S. Tse, G. A. Voth, and T. A. Witten, “Ion Mixing, Hydration, and Transport in Aqueous Ionic Systems”, J. Chem. Phys. 142, 184905(1-7) (2015).
A. Davtyan, J. F. Dama, G. A. Voth, and H. C. Andersen, “Dynamic Force Matching: A Method for Constructing Dynamical Coarse-Grained Models with Realistic Time Dependence”, J. Chem. Phys. 142, 154104(1-21) (2015).
S. Liu, J. Savage, and G. A. Voth, “Mesoscale Study of Proton Transport in Proton Exchange Membranes: Role of Morphology”, J. Phys. Chem. C 119, 1753–1762 (2015).
Y.-L. S. Tse, C. Knight, and G. A. Voth, “An Analysis of Hydrated Proton Diffusion in Ab Initio Molecular Dynamics”, J. Chem. Phys. 142, 014104(1-13) (2015).
J. L. Baker, N. Courtemanche, D. L. Parton, M. McCullagh, T. D. Pollard, and G. A. Voth, “Electrostatic Interactions Between the Bni1p Formin FH2 Domain and Actin Influence Actin Filament Nucleation”, Structure 23, 68–79 (2015). PMCID: PMC4286494
2014
A. Davtyan, J. F. Dama, A. V. Sinitskiy, and G. A. Voth, “The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation”, J. Chem. Theory Comp. 10, 5265−5275 (2014).
O. Sode and G. A. Voth, “Electron Transfer Activation of a Second Water Channel for Proton Transport in [FeFe]-Hydrogenase”, J. Chem. Phys. 141, 22D527(1-9) (2014).
A. Srivastava and G. A. Voth, “Solvent-Free Highly Coarse-Grained Models for Charged Lipid Systems”, J. Chem. Theory Comp. 10, 4730–4744 (2014). PMCID: PMC4196741
M. McCullagh, M. G. Saunders, and G. A. Voth, “Unraveling the Mystery of ATP Hydrolysis in Actin Filaments” J. Am. Chem. Soc. 136, 13053–13058 (2014). PMCID: PMC4183606
Y. Peng, Z. Cao, R. Zhou, and G. A. Voth, “Path Integral Coarse-graining Replica Exchange Method for Enhanced Sampling”, J. Chem. Theory Comp. 10, 3634−3640 (2014).
J. F. Dama, G. Rotskoff, M. Parrinello, and G. A. Voth, “Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-The-Fly Transition Barrier Estimation”, J. Chem. Theory Comp. 10, 3626−3633 (2014).
J. Li, B. P. Ziemba, J. J. Falke, and G. A. Voth, “Interactions of Protein Kinase C-α C1A and C1B Domains with Membranes: A Combined Computational and Experimental Study”, J. Am. Chem. Soc. 136, 11757–11766 (2014). PMCID: PMC4140453
J. Savage and G. A. Voth, “Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes”, J. Phys. Chem. Lett. 5, 3037−3042 (2014).
J. Savage, Y.-L. S. Tse, and G. Voth, “The Proton Transport Mechanism of Perfluorosulfonic Acid Membranes”, J. Phys. Chem. C 118, 17436–17445 (2014).
A. D. White and G. A. Voth, “An Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data”, J. Chem. Theory Comp. 10, 3023−3030 (2014).
J. F. Dama, M. Parrinello, and G. A. Voth, “Well-tempered Metadynamics Converges Asymptotically”, Phys. Rev. Lett. 112, 240602(1-6) (2014).
J. A. McCammon, B. Roux, G. A. Voth, and W. Yang, “Special Issue on Free Energy”, J. Chem. Theory Comp., 10, 2631–2631 (2014).
R. Liang, H. Li, J. M. J. Swanson, and G. A. Voth, “Multiscale Simulation Reveals a Multifaceted Mechanism of Proton Permeation through the Influenza A M2 Proton Channel”, Proc. Nat. Acad. Sci. USA 111, 9396–9401 (2014). PMCID: PMC4084430
Z. Cao, R. Kumar, Y. Peng, and G. A. Voth, “Proton Transport Under External Applied Voltage”, J. Phys. Chem. B 118, 8090–8098 (2014).
S. Jang, A. V. Sinitskiy, and G. A. Voth, “Can the Ring Polymer Molecular Dynamics Method be Interpreted as Real Time Quantum Dynamics?”, J. Chem. Phys. 140, 154103(1-11) (2014).
M. G. Saunders, J. Tempkin, J. Weare, A. R. Dinner, B. Roux, and G. A. Voth “Nucleotide Regulation of the Structure and Dynamics of G-actin”, Biophys. J. 106, 1710–1720 (2014). PMCID: PMC4008840
B. P. Ziemba, J. Li, K. E. Landgraf, J. D. Knight, G. A. Voth, and J. J. Falke, “Single Molecule Studies Reveal a Hidden Key Step in the Activation Mechanism of Membrane-Bound Protein Kinase C-α”, Biochemistry 53, 1697−1713 (2014). PMCID: PMC3971957
H. N. Sarode,* G. E. Lindberg,* Y. Yang, L. E. Felberg, G. A. Voth, and A. M. Herring, “Insights Into the Transport of Aqueous Quaternary Ammonium Cations: A Combined Experimental and Computational Study”, J. Phys. Chem. B 118, 1363–1372 (2014). (*Authors contributed equally)
Y.-L. S. Tse, H. N. Sarode, G. E. Lindberg, T. A. Witten, A. M. Herring, and G. A. Voth, “Chloride Enhances Fluoride Mobility in Anion Exchange Membrane/Polycationic Systems”, J. Phys. Chem. C 118, 845–853 (2014).
R. Liang, J. M. J. Swanson, and G. A. Voth, “Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel”, J. Chem. Theory Comp. 10, 451–462 (2014). PMCID: PMC4120842
C. J. Bruns, J. Li, M. Frasconi, S. T. Schneebeli, J. Iehl, H.-P. Jacquot de Rouville, S. I. Stupp, G. A. Voth, J. F. Stoddart, “An Electrochemically and Thermally Switchable Donor-Acceptor [c2] Daisy Chain Rotaxane”, Angewandte Chemie (Int. Ed.) 53, 1953-1958 (2014).
J. M. A. Grime and G. A. Voth, “Highly Scalable and Memory Efficient Ultra-Coarse-Grained Molecular Dynamics Simulations”, J. Chem. Theory Comp. 10, 423–431 (2014).
2013
M. Simunovic, A. Srivastava, and G. A. Voth, “Linear Aggregation of Proteins on the Membrane: A Prelude to Membrane Remodeling”, Proc. Nat. Acad. Sci. USA 110, 20396–20401 (2013). PMCID: PMC3870675
R. Kumar, C. Knight, and G. A. Voth, “Exploring the Behaviour of the Hydrated Excess Proton at Hydrophobic Interfaces”, Faraday Discussions 167, 263-278 (2013).
J. Xu. T. Yamashita, N. Agmon, and G. A. Voth, “On the Origin of Proton Mobility Suppression in Aqueous Solutions of Amphiphiles”, J. Phys. Chem. B 117, 15426–15435 (2013).
J. Li, O. Sode, G. A. Voth and S. Hirata, “A Solid-Solid Phase Transition in Carbon Dioxide at High Pressures and Intermediate Temperatures”, Nature Communications 4, 2647(1-7) (2013).
J. L. Baker and G. A. Voth, “Effects of ATP and Actin-Filament Binding on the Dynamics of the Myosin II S1 Domain”, Biophys. J. 105, 1624-1634 (2013). PMCID: PMC3791303
A. W. Lange and G. A. Voth, “A Multi-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry Calculations”, J. Chem. Theory Comp. 9, 4018−4025 (2013).
Y. Chen, J. Aardema, S. Kale, Z. L. Whichard, A. Awomolo, E. Blanchard, B. Chang, D. R. Myers, L. Ju, R. Tran, D. Reece, H. Christensen, S. Boukour, N. Debili, T. S. Strom, D. Rawlings, F. X. Vázquez, G. A. Voth, C. Zhu, W. H. A. Kahr, W. A. Lam, and S. J. Corey, “Loss of the F-BAR Protein CIP4 Reduces Platelet Production by Impairing Membrane-Cytoskeleton Remodeling”, Blood 122, 1695-1706 (2013) PMCID: PMC3765055
C. L. Phillips and G. A. Voth, “Discovering Crystals Using Shape Matching and Machine Learning”, Soft Matter 9, 8552–8568 (2013).
A. V. Sinitskiy and G. A. Voth, “Coarse-graining of Proteins Based on Elastic Network Models”, Chem. Phys. 422, 165–174 (2013).
M. Simunovic, C. Mim, T. C. Marlovits, G.Resch, V. M. Unger, and G. A. Voth, “Protein-mediated Transformation of Lipid Vesicles into Tubular Networks”, Biophys. J. 105, 711–719 (2013). PMCID: PMC3736692
L. Lu, J. F. Dama, and G. A. Voth, “Fitting Coarse-grained Distribution Functions Through An Iterative Force-Matching Method”, J. Chem. Phys. 139, 121906(1-10) (2013).
C.-L. Lai,* A. Srivastava,* C. Pilling, A. R. Chase, J. J. Falke, and G.A. Voth, “Molecular Mechanism of Membrane Binding of the GRP1 PH Domain”, J. Mol. Biol. 425, 3073–3090 (2013). (*Contributed Equally) PMCID: PMC4265004
J. Li, A. L. Jonsson, J. C. Shelley, T. Beuming, and G. A. Voth, “Ligand-Dependent Activation and Deactivation of the Human Adenosine A2A Receptor”, J. Am. Chem. Soc. 135, 8749–8759 (2013). PMCID: PMC4120839
T.H. Choi, R. Liang, C. M. Maupin, and G. A. Voth, “Application of the SCC-DFTB Method to Hydroxide Water Clusters and Aqueous Hydroxide Solutions”, J. Phys. Chem. B 117, 5165–5179 (2013).
G. Saielli, G. A. Voth, and Y. Wang, “Diffusion Mechanisms in Smectic Ionic Liquid Crystals: Insights from Coarse-grained MD Simulations”, Soft Matter 9, 5716-5725 (2013).
Y.-L. S. Tse, A. M. Herring, K. Kim, G. A. Voth, “Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes”, J. Phys. Chem. C 117, 8079–8091 (2013).
J. F. Dama, A. V. Sinitskiy, M. McCullagh, J. Weare, B. Roux, A. R. Dinner, and G. A. Voth, “The Theory of Ultra Coarse-Graining. I. General Principles”, J. Chem. Theory Comp. 9, 2466–2480 (2013).
A. Grafmüller, E. G. Noya, and G. A. Voth, “Nucleotide-dependent Lateral and Longitudinal Interactions in Microtubules”, J. Mol. Biol. 425, 2232–2246 (2013).
M. McCullagh and G. A. Voth, “Unraveling the Role of the Protein Environment for [FeFe]-Hydrogenase Charge Transfer: A New Application of Coarse-Graining”, J. Phys. Chem. B 117, 4062–4071 (2013).
G. A. Voth, “New and Notable: Key New Insights into Membrane Targeting by Proteins”, Biophys. J. 104, 517-519 (2013). PMCID: PMC3566443
R. Jorn, R. Kumar. D. P. Abraham, and G. A. Voth, “Atomistic Modeling of the Electrode-Electrolyte Interface in Li-ion Energy Storage Systems: Electrolyte Structuring”, J. Phys. Chem. C 117, 3747−3761 (2013).
N. Guttenberg, J. F. Dama, M. G. Saunders, G. A. Voth, J. Weare, and A. R. Dinner, “Minimizing Memory as an Objective for Coarse-graining”, J. Chem. Phys. 138, 094111(1-10) (2013).
J. Fan, M. G. Saunders, E. J. Haddadian, K. F. Freed, E. M. De La Cruz, and G. A. Voth, “Molecular Origins of Cofilin-linked Changes in Actin Filament Mechanics”, J. Mol. Biol. 425, 1225–1240 (2013). PMCID: PMC3740545
M. G. Saunders and G. A. Voth, “Coarse-graining Methods for Computational Biology”, Annu. Rev. Biophys. 42, 73–93 (2013).
A. Chaudhri, I. E. Zarraga, S. Yadav, T. W. Patapoff, S. J. Shire, and G. A. Voth, “The Role of Amino Acid Sequence in the Self-Association of Therapeutic Monoclonal Antibodies: Insights from Coarse-Grained Modeling”, J. Phys. Chem. B 117, 1269–1279 (2013).
H. Cui, C. Mim, F. X. Vázquez, E. Lyman, V. M. Unger, and G. A. Voth, “Understanding the Role of Amphipathic Helices in N-BAR Domain Driven Membrane Remodeling”, Biophys. J. 104, 404-411 (2013). PMCID: PMC3552260
F. X. Vázquez, V. M. Unger, and G. A. Voth, “Autoinhibition of Endophilin in Solution via Inter-domain Interactions”, Biophys. J. 104, 396-403 (2013). PMCID: PMC3552259
A. Srivastava and G. A. Voth, “A Hybrid Approach for Highly Coarse-grained Lipid Bilayer Models”, J. Chem. Theory Comp. 9, 750-765 (2013). PMCID: PMC4120858
Z. Cao, J. F. Dama, L. Lu, and G. A. Voth, “Solvent Free Ionic Solution Models from Multiscale Coarse-Graining”, J. Chem. Theory Comp. 9, 172–178 (2013).
2012
A. Chaudhri, I.E. Zarraga, T. J. Kamerzell, J. P. Brandt, T. W. Patapoff, S. J. Shire, G. A. Voth. Coarse-Grained Modeling of the Self-Association of Therapeutic Monoclonal Antibodies. J. Phys. Chem. B. 116, 8045-8057 (2012).
C. Knight C, G. A. Voth. Coarse-graining Away Electronic Structure: A Rigorous Route to Accurate Condensed Phase Interaction Potentials. Mol. Phys. 110, 935-944 (2012).
M. G. Saunders, G. A. Voth. Coarse-graining of Multi-Protein Assemblies. Curr. Opin. Struct. Biol. 22 (144-150) (2012).
J. Fan, M. G. Saunders, G. A. Voth. Coarse-Graining Provides Insight on the Essential Nature of Heterogeneity in Actin Filaments. Biophys. J. 103, 1334-1342 (2012).
M. G. Saunders, G. A. Voth. Comparison Between Actin Filament Models: Coarse-Graining Reveals Essential Differences. Structure. 20, 641-653, 2012.
T. Yamashita, Y. Peng, C. Knight, G. A. Voth. Computationally Efficient Multiconfigurational Reactive Molecular Dynamics. J. Chem. Theory Comput. 8, 4863-4875, (2012).
M. K. Petersen, R. Kumar, H.S. White, G. A. Voth. A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential. J. Phys. Chem. C. 116 4903-4912, (2012).
C. Knight, G. A. Voth. The Curious Case of the Hydrated Proton. Acc. Chem. Res. 45, 101-109 (2012).
J. M. A. Grime, G. A. Voth. Early Stages of the HIV-1 Capsid Protein Lattice Formation. Biophys. J. 103, 1774-1783 (2012).
S. Feng, J. Savage, G. A. Voth. Effect of Polymer Morphology on Proton Solvation and Transport in Proton Exchange Membranes. J. Phys. Chem C. 116, 19104-19116 (2012).
Y. Peng, G. A. Voth. Expanding the View of Proton Pumping in Cytochrome c Oxidase through Computer Simulation. Biochim. et Biophys. Acta-Bioenergetics. 18, 518-525 (2012).
T. Yamashita, G. A. Voth. Insights into the Mechanism of Proton Transport in Cytochrome c Oxidase. J. Am. Chem. Soc. 2012 ;134:1147-1152. DOI
J. Pfaendtner, N. Volkmann, D. Hanein, P. Dalhaimer, T.D Pollard, G. A. Voth. Key Structural Features of the Actin Filament Arp2/3 Complex Branch Junction Revealed by Molecular Simulation. J. Mol. Biol. 416, 148–161 (2012).
C-L. Lai, C. C. Jao, E. Lyman, J. L Gallop, B. J. Peter, H. T. McMahon, R. Langen, G. A. Voth. Membrane Binding and Self-Association of the Epsin N-Terminal Homology Domain. J. Mol. Biol. 423, 800-817 (2012).
R. Jorn, G. A. Voth. Mesoscale Simulation of Proton Transport in Proton Exchange Membranes. J. Phys. Chem. C. 116, 935-944 (2012).
M. Simunovic, G. A. Voth. Molecular and Thermodynamic Insights into the Conformational Transitions of Hsp90. Biophys. J. 103, 284-292 (2012).
A. Das, L. Lu, H.C. Andersen, G. A. Voth. The Multiscale Coarse-Graining Method. X. Improved Algorithms for Constructing Coarse-Grained Potentials for Molecular Systems. J. Chem. Phys. 136, 194115 (2012).
C. Knight, G. Lindberg, G. A. Voth. Multiscale Reactive Molecular Dynamics. J. Chem. Phys. 137, 22A525 (2012).
F. Bardak, D. Xiao, L. G. Hines Jr., P. Son, R. A. Bartsch, E. L. Quitevis, P. Yang, G. A. Voth. Nanostructural Organization in Acetonitrile/Ionic Liquid Mixtures: Molecular Dynamics Simulations and Optical Kerr Effect Spectroscopy. ChemPhysChem. 13,1687-1700 (2012).
E. L. Quitevis, F. Bardak, D. Xiao, L. G. Hines Jr., P. Son, R. A. Bartsch, P. Yang, G. A. Voth. OKE Spectroscopy and Molecular Dynamics Simulations of Polar and Nonpolar Molecules in Ionic Liquids. In: Ionic Liquids: Science and Applications. ACS Symposium Series 1117th ed. Ionic Liquids: Science and Applications. Washington, DC: American Chemical Society; 2012. pp. 271-287 (2012)
A. V. Sinitskiy, M. G. Saunders, G. A. Voth. Optimal Number of Coarse-Grained Sites in Different Components of Large Biomolecular Complexes. J. Phys. Chem. B. 16,8363-8374 (2012).
R Jorn, J. Savage, G. A. Voth. Proton Conduction in Exchange Membranes Across Multiple Length Scales. Acc. Chem. Res. 45, 2002-2010 (2012).
I. Sumner, G. A. Voth. Proton Transport Pathways in [NiFe]-Hydrogenase. J. Phys. Chem. B. 116, 2917–2926 (2012).
C. Mim, H. Cui, J. A. Gawronski-Salerno, A. Frost, E. Lyman, G. A. Voth, V. M. Unger. Structural Basis of Membrane Bending by the N-BAR Protein Endophilin. Cell. 149, 137-145 (2012). PMCID: PMC3319357
2011
C. M. Maupin, N. Castillo, S. Taraphder, C. Tu, R. McKenna, D. N. Silverman, G. A. Voth. Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase II. J. Am. Chem. Soc. 133, 6223–6234 (2011)
Y. Zhang, G. A. Voth. A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles. J. Chem. Theor. Comp. 7, 2277-2283 (2011)
Y. Zhang, G. A. Voth. The Coupled Proton Transport in the ClC-ec1 Cl-/H+ Antiporter. Biophys. J. 101, L47-L49 (2011)
H. Li, H. Chen, T. Zeuthen, C. Conrad, B. Wu, E. Beitz , G. A. Voth. Enhancement of Proton Conductance by Mutations of the Selectivity Filter of Aquaporin-1. J. Mol. Biol. 407, 607–620 (2011)
I. F. Thorpe, D.P. Goldenberg, G. A. Voth. An Exploration of Transferability in Multiscale Coarse-grained Peptide Models. J. Phys. Chem. B. 2011 ;115:11911-11926 (2011)
J. Xu, Y. Zhang, G. A. Voth. Infrared Spectrum of the Hydrated Proton in Water. J. Phys. Chem. Lett. 2, 81-86 (2011)
T. Yamashita, G. A. Voth. Insights into the Mechanism of Proton Transport in Cytochrome c Oxidase. J. Am. Chem. Soc. 134, 1147–1152 (2011)
A. Grafmüller, G. A. Voth. Intrinsic Bending of Microtubule Protofilaments. Structure. 19, 409–417 (2011)
Z. Zhang, K. Y. Sanbonmatsu, G. A. Voth. Key Inter-molecular Interactions in the E. Coli 70S Ribosome Revealed by Coarse-Grained Analysis. J. Am. Chem. Soc. 133, 16828-16838 (2011)
H. Cui, E. Lyman, G. A. Voth. Mechanism of Membrane Curvature Sensing by Amphipathic Helix Containing Proteins. Biophys. J. 100, 1271-1279 (2011)
L. Lu, G. A. Voth. The Multiscale Coarse-Graining Method. VII. Free Energy Decomposition of Coarse-Grained Effective Potentials. J. Chem. Phys. 134, 224107 (2011)
P. Yang, G. A Voth, D. Xiao, L. G. Hines, R. A. Bartsch, E. L. Quitevis. Nanostructural Organization in Carbon Disulfide/Ionic Liquid Mixtures: Optical Kerr Effect Spectroscopy and Molecular Dynamics Simulations. J. Chem. Phys. 135, 034502 (2011)
S. Feng, G.A Voth. Proton Solvation and Transport in Hydrated Nafion. J. Phys. Chem. B. 115:5903-5912 (2011)
E. Lyman E, H. Cui, G. A. Voth. Reconstructing Protein Remodeled Membranes in Molecular Detail From Mesoscopic Models. Phys. Chem. Chem. Phys. 13, 10430–10436 (2011)
M. G. Saunders, G. A. Voth. Water Molecules in the Nucleotide Binding Cleft of Actin: Effects on Subunit Conformation and Implications for ATP Hydrolysis. J. Mol. Biol. 413, 279-291 (2011)
2010
J. Pfaendtner, D. L. E. M. Cruz, G. A. Voth. Actin Filament Remodeling by Actin Depolymerization Factor/Cofilin. Proc. Natl. Acad. Sci. USA. 107, 7299–7304 (2010)
Z. Zhang, G. A. Voth. Coarse-Grained Representations of Large Biomolecular Complexes from Low Resolution Structural Data. J. Chem. Theor. Comp. 6, 2990–3002. (2010)
S. Bagchi, D. G. Thorpe, I. F. Thorpe, G. A. Voth, M. D. Fayer. Conformational Switching Between Protein Substates Studied with 2D IR Vibrational Echo Spectroscopy and Molecular Dynamics Simulations. J. Phys. Chem. B. 114, 17187–17193 (2010)
C. Knight, C. M. Maupin, S. Izvekov, G. A. Voth. Defining Condensed Phase Reactive Force Fields From Ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton. J. Chem. Theor. Comp. 6, 3223–3232 (2010)
H. Chen, P. Liu, G. A. Voth. An Efficient Multi-State Reactive Molecular Dynamics Approach Based on Short-Ranged Effective Potentials. J. Chem. Theor. Comp. 6, 3039–3047 (2010)
L. Lu, S. Izvekov, A. Das, H. C. Andersen, G. A. Voth. Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining. J. Chem. Theor. Comp. 6, 954-965 (2010)
G. S. Ayton, E. G. A. Lyman, G. A. Voth. Hierarchical Coarse-graining Strategy for Protein-Membrane Systems to Access Mesoscopic Scales. Faraday Disc. Chem. Soc. 144, 347–357 (2010)
H. J. Lee, E. Svahn, J. M. J Swanson, H. Lepp, G. A. Voth, P. Brzezinski, R. B. Gennis. The Intricate Role of Water in Proton Transport through Cytochrome c Oxidase. J. Am. Chem. Soc. 132, 16225–16239 (2010)
H. Chen, G. A. Voth. The Kinetics of Proton Migration in Liquid Water. J. Phys. Chem. B. 114, 333–339 (2010)
Z. Cao, Y. Peng, T. Yan, S. Li, A. Li, G. A. Voth. Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes. J. Am. Chem. Soc. 132, 11395–11397 (2010)
C-L. Lai, K. E. Landgraf, G. A. Voth, J. J. Falke. Membrane Docking Geometry and Target Lipid Stoichiometry of Membrane-Bound PKCα C2 Domain: A Combined Molecular Dynamics and Experimental Study. J. Mol. Biol. 402, 301–310 (2010)
S. Feng, G. A. Voth. Molecular Dynamics Simulations of Imidazolium-based Ionic Liquid/Water Mixtures: Alkyl Side Chain Length and Anion Effects. Fluid Phase Equilibria (Special Issue). 294, 148–156 (2010)
Y. Wang Y, G.A. Voth. Molecular Dynamics Simulations of Polyglutamine Aggregation using Solvent-Free Multiscale Coarse-Grained Models. J. Phys. Chem. B. 114, 8735–8743 (2010)
L. Larini, L. Lu, G. A. Voth. The Multiscale Coarse-Graining Method. VI. Implementation of Three-Body Coarse-Grained Potentials. J. Chem. Phys. 132, 164107 (2010)
R. D. Hills Jr., L. Lu, G. A. Voth. Multiscale Coarse-Graining of the Protein Energy Landscape. PLoS Comp. Bio. 6, e1000827 (2010)
G. S. Ayton, G. A. Voth. Multiscale Computer Simulation of the Immature HIV-1 Virion. Biophys. J. 99, 2757–2765 (2010)
G. S. Ayton, G. A. Voth. Multiscale Simulation of Protein Mediated Membrane Remodeling. Seminars in Cell and Developmental Biology. 21, 357-362 (2010)
C. K. Knox, G. A. Voth. Probing Selected Morphological Models of Hydrated Nafion Using Large Scale Molecular Dynamics Simulations. J. Phys. Chem. B. 114, 3205–3218 (2010)
T. Yamashita, G. A. Voth. Properties of Hydrated Excess Protons Near Phospholipid Bilayers. J. Phys. Chem. B. 114, 592–603 (2010)
K. F. Wong, J. L. Sonnenberg, F. Paesani, T. Yamamoto, J. Vaníček, W. Zhang, H. B. Schlegel, D. A. Case, T. E. Cheatham III, W. H. Miller, et al. Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. J. Chem. Theor. Comp. 6, 2566–2580 (2010)
C. M. Maupin, G. A. Voth, “ 1804 (201. Proton Transport in Carbonic Anhydrase: Insights from Molecular Simulation. Biochim. et Biophys. Acta – Proteins and Proteomics. 1804, 332-341 (2010)
F. Paesani, G. A. Voth. A Quantitative Assessment of the Accuracy of Centroid Molecular Dynamics for the Calculation of the Infrared Spectrum of Liquid Water. J. Chem. Phys. 132:014105 (2010)
V. Krishna, G. S. Ayton, G. A. Voth. Role of Protein Interactions in Defining HIV-1 Viral Capsid Shape and Stability: A Coarse-grained Analysis. Biophys. J. 98, 18-26 (2010)
C. M. Maupin, B. Aradi, G. A. Voth. The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations. J. Phys. Chem. B. 114, 6922-6931 (2010)
J. Xu, S. Izvekov, G. A. Voth. Structure and Dynamics of Concentrated Hydrochloric Acid Solutions. J. Phys. Chem. B. 114, 9555–9562 (2010)
J. Pfaendtner, E. Lyman, T. D. Pollard, G. A. Voth. Structure and Dynamics of the Actin Filament. J. Mol. Biol. 396, 252–263 (2010)
E. Lyman, H. Cui, G. A. Voth. Water Under the BAR. Biophys. J. 99, 1783–1790 (2010)
2009
S. S. Xantheas, G. A. Voth. Aqueous Solutions and their Interfaces. J. Phys. Chem. B. 113, 3997 (2009)
G. A. Voth. Coarse-Graining of Condensed Phase and Biomolecular Systems. Boca Raton, FL: CRC Press/Taylor and Francis Group; 2009.
H. Chen, T. Yan, G. A. Voth. A Computer Simulation Model for Proton Transport in Liquid Imidazole. J. Phys. Chem. A. 2113, 4507-4517 (2009)
Z. Zhang, J. Pfaendtner, A. Grafmüller, G.A. Voth. Defining Coarse-grained Representations of Large Biomolecules and Biomolecular Complexes from Elastic Network Models. Biophys. J. 97, 2327-2337 (2009)
J. L. Sonnenberg, K. F. Wong, G. A. Voth, H. B. Schlegel. A Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations. J. Chem. Theory. Comp. 5, 949-961 (2009)
C. M. Maupin, J. Zheng, C. Tu, R. McKenna, D. N. Silverman, G. A. Voth. Effect of Active-site Mutations at Asn67 on the Proton Transfer Mechanism of Human Carbonic Anhydrase II. Biochem. 48, 7996-8005 (2009)
Y. Wang, W. G. Noid, P. Liu, G. A. Voth. Effective Force Coarse-Graining. Phys. Chem. Chem. Phys. 11, 2002-2015 (2009)
C. M. Maupin, R. McKenna, D. N. Silverman, G. A. Voth. Elucidation of the Proton Transport Mechanism in Human Carbonic Anhydrase II. J. Am. Chem. Soc. 131, 7598-7608 (2009)
G. S. Ayton, G. A. Voth. A Hybrid Coarse-graining Approach for Lipid Bilayers at Large Length and Time Scales. J. Phys. Chem. B. 113, 4413-4424 (2009)
S. Iuchi, H. Chen, F. Paesani, G. A. Voth. The Hydrated Excess Proton at Water-Hydrophobic Interfaces. J. Phys. Chem. B. 113, 4017-4030 (2009)
F. Paesani, S. S. Xantheas, G. A. Voth. Infrared Spectroscopy and Hydrogen-Bond Dynamics in Liquid Water from Quantum Simulations. J. Phys. Chem. B. 113, 13118–13130 (2009)
H. Cui, G.S. Ayton, G. A. Voth. Membrane Binding by the Endophilin N-BAR Domain. Biophys. J. 97, 2746-2753 (2009)
S. Izvekov, G. A. Voth. Mixed Resolution Modeling of Interactions in Condensed Phase Systems. J. Chem. Theor. Comp. 5, 3232–3244 (2009)
V. Krishna, W. G. Noid, G. A. Voth. The Multiscale Coarse-graining Method. IV. Transferring Coarse-grained Potentials Between Temperatures. J. Chem. Phys. 131, 024103 (2009)G
G. S. Ayton, E. Lyman, V. Krishna, R. D. Swenson, C. Mim, V. Unger, G.A. Voth. New Insights into BAR Domain Induced Membrane Remodeling. Biophys. J. 97, 1616–1625 (2009)
J. Pfaendtner, D. Branduardi, T.D. Pollard, M. Parrinello, G. A. Voth. Nucleotide-Dependent Conformational States of Actin. Proc. Natl. Acad. Sci. USA. 10, 12723–12728 (2009)
F. Paesani, G. A. Voth. The Properties of Water: Insights from Quantum Simulations. J. Phys. Chem. B. 113, 5702–5719 (2009)
D. Wang, G. A. Voth. Proton Transport Pathway in the ClC Cl–/H+ Antiporter. Biophys. J. 97, 121-131 (2009)
E. Lyman, C. Higgs, B. Kim, D. Lupyan, Shelley JC, Farid R, Voth GA. A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A2A Adenosine Receptor. Structure. 17, 1660–1668 (2009)
S. Izvekov, G. A. Voth. A Solvent Free Lipid Bilayer Model Using Multiscale Coarse-graining. J. Phys. Chem. B. 113, 4443-4455 (2009)
L. Lu, G. A. Voth. Systematic Coarse-graining of a Multi-component Lipid Bilayer. J. Phys. Chem. B. 113, 1501-1510 (2009)
G. S. Ayton, G. A. Voth. Systematic Multiscale Simulation of Membrane Protein Systems. Curr. Opin. Struct. Biol. 19, 138-144 (2009)
Y. Wang, S. Feng, G. A. Voth. Transferable Coarse-Grained Models for Ionic Liquids. J. Chem. Theor. Comp. 5, 1091-1098 (2009)
H. Chen, J. Xu, G. A. Voth. Unusual Hydrophobic Interactions in Acidic Aqueous Solutions. J. Phys. Chem. B. 113, 7291-7297 (2009)
2008
M. Ceotto, G. S. Ayton, G. A. Voth. Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems. J. Chem. Theor. Comp. 4, 560-568 (2008)
P. Liu, Q. Shi, H. Damue III, G. A. Voth. A Bayesian Statistics Approach to Multiscale Coarse-graining. J. Chem. Phys. 129, 214114 (2008)
S. Izvekov*, J.M.J Swanson*, G. A. Voth. Coarse-graining in Interaction Space: A Systematic Approach for Replacing Long-ranged Electrostatics by Short-ranged Effective Potentials. J. Phys. Chem. B. 112, 4711-4724 (2008)
Q. Shi, P. Liu, G.A. Voth. Coarse-Graining in Interaction Space: An Analytical Approximation for the Effective Short-Ranged Electrostatics. J. Phys. Chem. B. 112, 6230–16237 (2008)
P. D. Blood, R. D. Swenson, G. A. Voth. Factors Influencing Local Membrane Curvature Induction by N-BAR Domains as Revealed by Molecular Dynamics Simulations. Biophys. J. 95, 1866-1876 (2008)
J. Jeon, G. A. Voth. Gating of the Mechanosensitive Channel Protein MscL: The Interplay of Membrane and Protein. Biophys. J. 94, 3497-3511 (2008)
Y. Wu, H. Chen, F. Wang, F. Paesani, G.A. Voth. An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport. J. Phys. Chem. B. 112, 467-482 (2008)
Y. Gebremichael, J.-W. Chu, G. A. Voth. Intrinsic Bending and Structural Rearrangement of Tubulin Dimer: Molecular Dynamics Simulations and Coarse-grained Analysis. Biophys. J. 95, 2487-2499 (2008)
J. Pfaendtner, G. A. Voth. Molecular Dynamics Simulation and Coarse-grained Analysis of the Arp2/3 Complex. Biophys. J. 95, 5324-5333 (2008)
W. Jiang, T. Yan, Y. Wang, G. A. Voth. Molecular Dynamics Simulation of the Energetic Room Temperature Ionic Liquid 1-Hydroxyethyl-4Amino-1, 2, 4-Triazolium Nitrate (HEATN). J. Phys. Chem. B. 112, 3121-3131 (2008)
W. G. Noid, J.-W. Chu, G. S. Ayton, V. Krishna, S. Izvekov, G. A. Voth, A. Das, H. C. Andersen. The Multiscale Coarse-graining Method I: A Rigorous Bridge between Atomistic and Coarse-grained Models. J. Chem. Phys. 128, 244114 (2008)
W. G. Noid, P. Liu, Y. Wang, J.-W. Chu, G. S. Ayton, S. Izvekov, H. C. Andersen, G. A. Voth. The Multiscale Coarse-graining Method. II. Numerical Implementation for Coarse-grained Molecular Models. J. Chem. Phys. 128, 244115 (2008)
W. Jiang, Y. Wang, T. Yan, G. A. Voth. A Multiscale Coarse-Graining Study of Liquid/Vacuum Interface of Room-Temperature Ionic Liquids with Alkyl Substituents of Different Lengths. J. Phys. Chem. C. 112, 1132-1139 (2008)
G. S. Ayton, S. Izvekov, W. G. Noid, G. A. Voth. Multiscale Simulation of Membranes and Membrane Proteins: Connecting Molecular Interactions to Mesoscopic Behavior. Current Topics in Membranes. 60, 181-225 (2008)
F. Paesani, G. A. Voth. Nonlinear Quantum Time Correlation Functions from Centroid Molecular Dynamics and the Maximum Entropy Method. J. Chem. Phys. 129, 194113 (2008)
M. K. Petersen, A. J. Hatt, G. A. Voth. Orientational Dynamics of Water in the Nafion Polymer Electrolyte Membrane and Its Relationship to Proton Transport. J. Phys. Chem. B. 112, 7754–7761 (2008)
C.M. Maupin, M.G. Saunders, I.F. Thorpe, R. McKenna, D.N. Silverman, G. A. Voth. Origins of Enhanced Proton Transport in the Y7F Mutant of Human Carbonic Anhydrase II. J. Am. Chem. Soc. 130:11399–11408 (2008)
I.F. Thorpe, J. Zhou, G.A. Voth. Peptide Folding Using Multiscale Coarse-grained Models. J. Phys. Chem. B. 112:13079–13090 (2008)
F. Paesani, G. A. Voth. Quantum Effects Strongly Influence the Surface Premelting of Ice. J. Phys. Chem. C. 112, 324-327 (2008)
P. Liu, Q. Shi, E. Lyman, G.A. Voth. Reconstructing Atomistic Detail from Coarse-grained Models with Resolution Exchange. J. Chem. Phys. 129:114103 (2008)
J. Xu, G. A. Voth. Redox-Coupled Proton Pumping in Cytochrome c Oxidase: Further Insights from Computer Simulation. Biochim. et Biophys. Acta-Bioenergetics. 1777, 196-201 (2008)
O. Markovitch, H. Chen, S. Izvekov, F. Paesani, G.A. Voth, N. Agmon. Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water. J. Phys. Chem. B. 112, 9456-9466 (2008)
Z. Zhang, L. Lu, W. G. Noid, V. Krishna, J. Pfaendtner, G.A. Voth. A Systematic Methodology for Defining Coarse-grained Sites in Large Biomolecules. Biophys. J. 95, 5073-5083 (2008)
E. Lyman, J. Pfaendtner, G. A. Voth. Systematic Multiscale Parameterization of Heterogeneous Elastic Network Models of Proteins. Biophys. J. 95, 4183–4192 (2008)
D. T. Mirijanian, G. A.Voth. Unique Elastic Properties of the Spectrin Tetramer as Revealed by Multiscale Coarse-Grained Modeling. Proc. Natl. Acad. Sci. USA. 105, 1204-1208 (2008)
F. Wang, S. Izvekov, G. A. Voth. Unusual ‘Amphiphilic’ Association of Hydrated Protons in Strong Acid Solution. J. Am. Chem. Soc. 130, 3120-3126 (2008)
2007
S. Iuchi, S. Izvekov, G.A. Voth. Are Many-body Electronic Polarization Effects Important in Liquid Water?. J Chem Phys. 126, 124505 (2007)
S. Z. Fisher, C.M. Maupi, M. Budayova-Spano, L. Govindasamy, C. Tu, M. Agbandje-McKenna, D. N. Silverman, G. A. Voth, R. McKenna. Atomic Crystal and Molecular Dynamics Simulation Structures of Human Carbonic Anhydrase II: Insights into the Proton Transfer Mechanism. Biochemistry. 46, 2930-2937 (2007)
D. T. Mirijanian, J.W. Chu, G.S. Ayton, G. A. Voth. Atomistic and Coarse-grained Analysis of Double Spectrin Repeat Units: the Molecular Origins of Flexibility. J Mol Biol. 365, 523-534 (2007)
H. Chen, B. Ilan, Y. Wu, F. Zhu, K. Schulten, G. A. Voth. Charge Delocalization in Proton Channels, I: the Aquaporin Channels and Proton Blockage. Biophys J. 92, 46-60 (2007)
Y. Wu, B. Ilan, G. A. Voth. Charge Delocalization in Proton Channels, II: The Synthetic LS2 Channel and Proton Selectivity. Biophys J. 92, 61-69 (2007)
J. W. Chu, G. A. Voth. Coarse-Grained Free Energy Functions for Studying Protein Conformational Changes: A Double-Well Network Model. Biophys. J. 93, 3860-3871 (2007)
J. Zhou, I. F. Thorpe, S. Izvekov, G. A. Voth. Coarse-Grained Peptide Modeling Using a Systematic Multiscale Approach. Biophys J. 92, 4289-303 (2007)
Z. Qin, H. L. Tepper, G. A. Voth. Effect of Membrane Environment on Proton Permeation through Gramicidin A Channels. J. Phys. Chem. B. 111, 9931-9939 (2007)
J. W. Chu, S. Izvekov, G. S. Ayton, G. A. Voth. Emerging Methods for Multiscale Simulation of Biomolecular Systems. Mol. Phys. 105, 167-175 (2007)
S. Paramore, G. S. Ayton, G. A. Voth. Extending the Fluctuation Theorem to Describe Reaction Coordinates. J Chem Phys. 126, 051102 (2007)
G. S. Ayton, P. D. Blood, G. A. Voth. Membrane Remodeling from N-BAR Domain Interactions: Insights from Multi-Scale Simulation. Biophys J. 92, 3595-602 (2007)
W. Jiang, Y. Wang, G. A. Voth. Molecular Dynamics Simulation of Nanostructural Organization in Ionic Liquid/Water Mixtures. J Phys Chem B. 111, 4812-4828 (2007)
W. G. Noid, J. W. Chu, G. S. Ayton, G. A. Voth. Multiscale Coarse-graining and Structural Correlations: Connections to Liquid State Theory. J Phys Chem B. 111, 4116-4127 (2007)
P. Liu, S. Izvekov, G. A. Voth. Multiscale Coarse-Graining of Monosaccharides. J. Phys. Chem. B. 111, 11566-11575 (2007)
G. S. Ayton, W. G. Noid, G. A. Voth. Multiscale Modeling of Biomolecular Systems: in Serial and in Parallel. Curr Opin Struct Biol. 17, 192-198 (2007)
G. S. Ayton, G. A. Voth. Multiscale Simulation of Transmembrane Proteins. J Struct Biol. 157, 570-578 (2007)
C. M. Maupin, G. A. Voth. Preferred Orientations of His-64 in Human Carbonic Anhydrase II. Biochemistry. 46, 2938-2947 (2007)
J. M. Swanson, C. M. Maupin, H. Chen, M. K. Petersen, J. Xu, Y. Wu, G. A. Voth. Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations. J Phys Chem B. 111, 4300-14 (2007)
H. Chen, Y. Wu, G. A. Voth. Proton Transport Behavior Through the Influenza A M2 Channel: Insights from Molecular Simulation. Biophys. J. 93, 3470-3479 (2007)
F. Paesani, S. Iuchi, G. A. Voth. Quantum Effects in Liquid Water from an Ab Initio-Based Polarizable Force Field. J. Chem. Phys. 127, 074506 (2007)
P. Liu, G. A. Voth. Smart Resolution Replica Exchange: an Efficient Algorithm for Exploring Complex Energy Landscapes. J Chem Phys. 126, 045106 (2007)
Y. Wang, W. Jiang, G. A. Voth. Spatial Heterogeneity in Ionic Liquids. In: Brennecke JF, Rogers RD, Seddon KR Ionic Liquids IV. Not Just Solvents Anymore. Ionic Liquids IV. Not Just Solvents Anymore. Washington DC: American Chemical Society; pp. 272-307 (2007)
J. Xu, M. A. Sharpe, L. Qin, S. Ferguson-Miller, G. A. Voth. Storage of an Excess Proton in the Hydrogen-bonded Network of the D-pathway of Cytochrome c Oxidase: Identification of a Protonated Water Cluster. J Am Chem Soc [Internet]. 129, 2910-2913 (2007)
G. S. Ayton, W. G. Noid, G. A. Voth. Systematic Coarse-graining of Biomolecular and Soft Matter Systems. MRS Bulletin. 32, 929-934 (2007)
S. Paramore, G. S. Ayton, G. A. Voth. Transient Violations of the Second Law of Thermodynamics in Protein Unfolding Examined using Synthetic Atomic Force Microscopy and the Fluctuation Theorem. J. Chem. Phys. 127, 105105 (2007)
Y. Wang, W. Jiang, T. Yan, G. A. Voth. Understanding ionic liquids through atomistic and coarse-grained molecular dynamics simulations. Acc Chem Res. 40, 1193-1199 (2007)
2006
F. Paesani, W. Zhang, D. A. Case, T. E. Cheatham 3rd, G. A. Voth. An Accurate and Simple Quantum Model for Liquid Water. J. Chem. Phys. 125, 184507 (2006)
M. K. Petersen, G. A. Voth. Amphiphilic Character of the Hydrated Proton in Methanol−Water Solutions. J. Phys. Chem. B. 110, 7085-7089 (2006)
M. K. Petersen, G. A. Voth. Characterization of the Solvation and Transport of the Hydrated Proton in the Perfluorosulfonic Acid Membrane Nafion. J. Phys. Chem. B. 110, 18594-18600 (2006)
J. W. Chu, G. A. Voth. Coarse-Grained Modeling of the Actin Filament Derived from Atomistic-Scale Simulations. Biophys. J. 90, 1572-1582 (2006)
T. D. Hone, P. J. Rossky, G. A. Voth. A Comparative Study of Imaginary Time Path Integral Based Methods for Quantum Dynamics. J. Chem. Phys. 124, 154103 (2006)
G. A. Voth. Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems. Acc. Chem. Res. 39, 143-150 (2006)
P. D. Blood, V. G. Voth. Direct Observation of Bin/amphiphysin/Rvs (BAR) Domain-induced Membrane Curvature by Means of Molecular Dynamics Simulations. Proc. Natl. Acad. Sci. U S A. 103, 15068-72 (2006)
V. Krishna, G. A. Voth. Evaluation of Nonlinear Quantum Time Correlation Functions within the Centroid Dynamics Formulation. J. Phys. Chem. B. 110, 18953-18957 (2006)
S. Paramore, G. A. Voth. Examining the Influence of Linkers and Tertiary Structure in the Forced Unfolding of Multiple-Repeat Spectrin Molecules. Biophys J. 91, 3436-45 (2006)
S. Paramore, G. S. Ayton, D. T. Mirijanian, G. A. Voth. Extending a Spectrin Repeat Unit. I: Linear Force-Extension Response. Biophys. J. 90, 92-100 (2006)
S. Paramore, G. S. Ayton, G. A. Voth. Extending a Spectrin Repeat Unit. II: Rupture Behavior. Biophys J. 90, 101-111 (2006)
Y. Wu, H. L. Tepper, G. A. Voth. Flexible Simple Point-charge Water Model with Improved Liquid-State Properties. J. Chem. Phys. 124, 024503 (2006)
J. Xu, G. A. Voth. Free Energy Profiles for H+ Conduction in the D-pathway of Cytochrome c Oxidase: A Study of the Wild Type and N98D Mutant Enzymes. Biochim Biophys Acta. 1757, 852-859 (2006)
H. L. Tepper, G. A. Voth. Mechanisms of Passive Ion Permeation through Lipid Bilayers: Insights from Simulations. J Phys Chem. B. 110, 21327-21337 (2006)
Y. Gebremichael, G. S. Ayton, G. A. Voth. Mesoscopic Modeling of Bacterial Flagellar Microhydrodynamics. Biophys J. 91, 3640-3652 (2006)
Q. Shi, S. Izvekov, G. A. Voth. Mixed Atomistic and Coarse-Grained Molecular Dynamics: Simulation of a Membrane-Bound Ion Channel. J. Phys Chem B. 110, 15045-15048 (2006)
S. Izvekov, Voth GA. Modeling Real Dynamics in the Coarse-grained Representation of Condensed Phase Systems. J. Chem. Phys. 125, 151101 (2006)
J. W. Chu, S. Izvekov, G. A. Voth. The Multiscale Challenge for Biomolecular Systems: Coarse-grained Modeling. Mol. Sim. 32, 211-218 (2006)
Y. Wang. S. Izvekov, T. Yan, G. A. Voth. Multiscale Coarse-Graining of Ionic Liquids. J. Phys. Chem. B. 110, 3564-3575 (2006)
S. Izvekov, G. A. Voth. Multiscale Coarse-graining of Mixed Phospholipid/Cholesterol Bilayer. J. Chem. Theory. Comp. 2, 637-648 (2006)
C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, G. A. Voth. A Multistate Empirical Valence Bond Description of Protonatable Amino Acids. J. Phys. Chem. A. 110, 631-639 (2006)
H. Chen, Y. Wu, G. A. Voth. Origins of Proton Transport Behavior from Selectivity Domain Mutations of the Aquaporin-1 Channel. Biophys. J. 90, L73-5 (2006)
C. J. Burnham, M. K. Petersen, T. J. Day, S. S. Iyengar, G. A. Voth. The Properties of Ion-water Clusters. II. Solvation Structures of Na+, Cl-, and H+ Clusters as a Function of Temperature. J. Chem. Phys. 124, 024327 (2006)
G. S. Ayton, J. L. McWhirter, G. A. Voth. A Second Generation Mesoscopic Lipid Bilayer Model: Connections to Field-Theory Descriptions of Membranes and Nonlocal Hydrodynamics. J. Chem Phys. 124, 64906 (2006)
T. Yan, S. Li, W. Jiang, X. Gao, B. Xiang, G. A. Voth. Structure of the Liquid−Vacuum Interface of Room-Temperature Ionic Liquids: A Molecular Dynamics Study. J. Phys. Chem. B. 110, 1800-1806 (2006)
Y. Wang, G. A. Voth. Tail Aggregation and Domain Diffusion in Ionic Liquids. J. Phys. Chem. B. 110, 18601-8 (2006)
2005
S. Izvekov, G. A. Voth. Ab Initio Molecular-dynamics Simulation of Aqueous Proton Solvation and Transport Revisited. J. Chem. Phys. 123, 044505 (2005)
J. W. Chu, G. A. Voth. Allostery of Actin Filaments: Molecular Dynamics Simulations and Coarse-grained Analysis. Proc. Natl. Acad. Sci. U S A. 102, 13111-6 (2005)
S. S. Iyengar, T. J. F. Day, G. A. Voth. On the Amphiphilic Behavior of the Hydrated Proton: An Ab Initio Molecular Dynamics Study. Int. J. Mass. Spec. 241, 197-204 (2005)
H. Lapid, N. Agmon, M. K. Petersen, G. A. Voth. A Bond-order Analysis of the Mechanism for Hydrated Proton Mobility in Liquid Water. J. Chem. Phys. 122, 14506 (2005)
H. L. Tepper, G. A. Voth. A Coarse-grained Model for Double-helix Molecules in Solution: Spontaneous Helix Formation and Equilibrium Properties. J. Chem. Phys. 122, 124906 (2005)
Y. Wu, G. A. Voth. A Computational Study of the Closed and Open States of the Influenza A M2 Proton Channel. Biophys. J. 89, 2402-2411 (2005)
J. Xu, G. A. Voth. Computer Simulation of Explicit Proton Translocation in Cytochrome c Oxidase: the D-pathway. Proc. Natl. Acad. Sci. U S A. 102, 6795-800 (2005)
G. S. Ayton, J. L. McWhirter, P. McMurtry, G. A. Voth. Coupling Field Theory with Continuum Mechanics: A Simulation of Domain Formation in Giant Unilamellar Vesicles. Biophys. J. 88, 3855-3869 (2005)
J. Jeon, G. A. Voth. The Dynamic Stress Responses to Area Change in Planar Lipid Bilayer Membranes. Biophys. J. 88, 1104-1119 (2005)
S. Izvekov, G. A. Voth. Effective Force Field for Liquid Hydrogen Fluoride from Ab Initio Molecular Dynamics Simulation Using the Force-Matching Method. J. Phys. Chem. B. 109, 6573-86 (2005)
B. J. Ka, G. A. Voth. An Efficient and Accurate Implementation of Centroid Molecular Dynamics Using a Gaussian Approximation. J. Phys. Chem. A. 109, 11609-11617 (2005)
M. K. Petersen, F. Wang, N. P. Blake, H. Metiu, G. A. Voth. Excess Proton Solvation and Delocalization in a Hydrophilic Pocket of the Proton Conducting Polymer Membrane Nafion. J. Phys. Chem. B. 109, 3727-30 (2005)
T. D. Hone, S. Izvekov, G. A. Voth. Fast Centroid Molecular Dynamics: a Force-matching Approach for the Predetermination of the Effective Centroid Forces. J. Chem. Phys. 122, 54105 (2005)
F. Wang, G. A. Voth. A Linear-scaling Self-consistent Generalization of the Multistate Empirical Valence Bond Method for Multiple Excess Protons in Aqueous Systems. J. Chem. Phys. 122, 144105 (2005)
S. Izvekov, G. A. Voth. Multiscale Coarse Graining of Liquid-state Systems. J. Chem. Phys. 123, 134105 (2005)
S. Izvekov, G. A. Voth. A Multiscale Coarse-Graining Method for Biomolecular Systems. J. Phys. Chem. B. 109, 2469-73 (2005)
R. Chang, G. S. Ayton, G. A. Voth. Multiscale Coupling of Mesoscopic- and Atomistic-level Lipid Bilayer Simulations. J. Chem. Phys. 122, 244716 (2005)
Q. Shi, G. A. Voth. Multi-Scale Modeling of Phase Separation in Mixed Lipid Bilayers. Biophys. J. 89, 2385-2394 (2005)
P. D. Blood, G. S. Ayton, G. A. Voth. Probing the Molecular-Scale Lipid Bilayer Response to Shear Flow Using Nonequilibrium Molecular Dynamics. J. Phys. Chem. B. 109, 18673-9 (2005)
S. S. Iyengar, M. K. Petersen, T. J. Day, C. J. Burnham, V. E. Teige, G. A. Voth. The Properties of Ion-water Clusters. I. The Protonated 21-water Cluster. J. Chem. Phys. 123, 084309 (2005)
H. L. Tepper, G. A. Voth. Protons May Leak through Pure Lipid Bilayers via a Concerted Mechanism. Biophys. J. 88, 3095-3108 (2005)
E. Geva, S. Jang, G. A. Voth. Quantum Rate Theory: A Path Integral Centroid Perspective. In: Yip S Encyclopedia of Materials Modeling: Vol. I, Fundamental Models and Methods. Encyclopedia of Materials Modeling: Vol. I, Fundamental Models and Methods. ; 2005.
N. P. Blake, M. K. Petersen, G. A. Voth, H. Metiu. Structure of Hydrated Na−Nafion Polymer Membranes. J Phys Chem B. 109, 24244-24253 (2005)
A. Venkatnathan, G. A. Voth. Superposition State Molecular Dynamics. J. Chem. Theory Comp. 1, 36-40 (2005)
S. Izvekov, A. Violi, G. A. Voth. Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation. J Phys Chem B. 109, 17019-24 (2005)
Y. Wang, G. A. Voth. Unique Spatial Heterogeneity in Ionic Liquids. J Am Chem Soc. 127, 12192-12193 (2005)
2004
T. D. Hone, G. A. Voth. A Centroid Molecular Dynamics Study of Liquid Para-hydrogen and Ortho-deuterium. J Chem Phys. 121, 6412-6422 (2004)
B. J. Ka, G. A. Voth. Combining the Semiclassical Initial Value Representation with Centroid Dynamics. J. Phys. Chem. B. 108, 6883-6892 (2004)
Y. Wu, G. A. Voth. Computer Simulations of Proton Transport Through the M2 Channel of the Influenza A Virus. In: Fischer W Viral Membrane Proteins: Structure, Function and Drug Design. Viral Membrane Proteins: Structure, Function and Drug Design. New York: Kluwer Academic/Plenum Publishers; 2004.
J. L. McWhirter, G. Ayton, G. A. Voth. Coupling Field Theory with Mesoscopic Dynamical Simulations of Multicomponent Lipid Bilayers. Biophys. J. 87, 3242-63 (2004)
S. Izvekov, M. Parrinello, C. J. Burnham, G. A. Voth. Effective Force Fields for Condensed Phase Systems from ab initio Molecular Dynamics Simulation: a New Method for Force-matching. J Chem Phys. 120:10896-913 (2004)
N. Rega, S. S. Iyengar, G. A. Voth, H. B. Schlegel, T. Vreven, M. J. Frisch. Hybrid Ab Initio Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-centered Density Matrix Propagation (ADMP) Approach. J. Phys. Chem. B. 108, 4210 – 4220 (2004)
M. K. Petersen. S. S. Iyengar, T. J. F. Day, G. A. Voth. The Hydrated Proton at the Water Liquid/Vapor Interface. J. Phys. Chem. B. 108, 14804-14806 (2004)
A. Violi, A. F. Sarofim, G. A. Voth. Kinetic Monte Carlo-Molecular Dynamics Approach To Model Soot Inception. Combust. Sci. and Tech. 176, 991-1005 (2004)
B. E. Ilan, Tajkhorshid, K. Schulten, G. A. Voth. The Mechanism of Proton Exclusion in Aquaporin Channels. Proteins. 55:223-228 (2004)
G. S. Ayton, G. A. Voth. Mesoscopic Lateral Diffusion in Lipid Bilayers. Biophys. J. 87, 3299-32311 (2004)
T. Yan, C. J. Burnham, D. M. G. Popolo, G. A. Voth. Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability. J. Phys. Chem. B. 108, 11877-11881 (2004)
G. S. Ayton, H. L. Tepper, D. T. Mirijanian, G. A. Voth. A New Perspective on the Coarse-grained Dynamics of Fluids. J. Chem. Phys. 120, 4074-4088 (2004)
G. S. Ayton, G. A. Voth. The Simulation of Biomolecular Systems at Multiple Length and Time Scales. Int. J. for Multiscale Comp. Eng. 2, 291-311 (2004)
D. M. G. Popolo, G. A. Voth. On the Structure and Dynamics of Ionic Liquids. J. Phys. Chem. B. 108, 1744-1752 (2004)
2003
S. S. Iyengar, H. B. Schlegel, G. A. Voth, J. M. Millam, G. E. Scuseria, M. J. Frisch. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. IV. Formal Analysis of the Deviations from Born-Oppenheimer Dynamics. Israel. J. Chem. 42, 191-202 (2003)
S. S. Iyengar, H. B. Schlegel, G. A. Voth. Atom-centered Density Matrix Propagation (ADMP): Generalizations using Bohmian Mechanics. J. Phys. Chem. 107, 7269-7277 (2003)
Y. Wu, G. A. Voth. Computational Studies of Proton Transport through the M2 Channel. FEBS. Lett. 552, 23-27 (2003)
G. A. Voth. The Computer Simulation of Proton Transport in Biomolecular Systems. Front Biosci. 8, s1384-s179 (2003)
Y. Wu, G. A. Voth. A Computer Simulation Study of the Hydrated Proton in a Synthetic Proton Channel. Biophys. J. 85, 864-875 (2003)
J. Jeon, A. E. Lefohn, G. A. Voth. An Improved Polarflex Water Model. J. Chem. Phys. 118, 7504-7518 (2003)
S. D. Shellman, J. P. Lewis, K. R. Glaesemann, K. Sikorski, G. A. Voth. Massively Parallel Linear-scaling Algorithm in an ab initio Local-orbital Total-energy Method. J. Comp. Phys. 188, 1-15 (2003)
S. S. Iyengar, C. J. Burnham, M. K. Petersen, G. A. Voth. Modeling Condensed Phase Chemistry Through Molecular Dynamics Simulation. Computers in Science and Engineering. 5, 31-35 (2003)
D. W. Small, D. V. Matyushov, G. A. Voth. The Theory of Electron Transfer Reactions: What May Be Missing?. J. Am. Chem. Soc. 125, 7470-7478 (2003)
2002
H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, M. J. Frisch. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer Dynamics. J. Chem. Phys. 117, 8694-8704 (2002)
G. Narayanan, S. Izvekov, G. A. Voth. Ab initio Molecular Dynamics Simulation of the H/InP(100)–Water Interface. J. Chem. Phys. 117, 872-884 (2002)
G. Ayton, G. A, Voth. Bridging Microscopic and Mesoscopic Simulations of Lipid Bilayers. Biophys. J. 83, 3357-3370 (2002)
G. Ayton, A. M. Smondyrev, S. G. Bardenhagen, P. McMurtry, G. A. Voth. Calculating the Bulk Modulus for a Lipid Bilayer with Nonequilibrium Molecular Dynamics Simulation. Biophys. J. 82, 1226-1238 (2002)
S. Izvekov, G. A. Voth. Car-Parrinello Molecular Dynamics Simulation of Liquid Water: New Results. J. Chem. Phys. 116, 10372-10376 (2002)
J. L. Liao, G. A. Voth. A Centroid Molecular Dynamics Approach for Nonadiabatic Dynamical Processes in Condensed Phases: The Spin-Boson Case. J. Phys. Chem. B. 106, 8449-8455 (2002)
G. Ayton, A. M. Smondyrev, S. G. Bardenhagen, P. McMurtry, G. A. Voth. Interfacing Molecular Dynamics and Macro-scale Simulations for Lipid Bilayer Vesicles. Biophys J. 83, 1026-38 (2002)
A. M. Smondyrev, G. A. Voth. Molecular Dynamics Simulation of Proton Transport Near the Surface of a Phospholipid Membrane. Biophys. J. 82, 1460-1468 (2002)
A. M. Smondyrev, G. A. Voth. Molecular Dynamics Simulation of Proton Transport through the Influenza A Virus M2 Channel. Biophys J. 83, 1987-1996 (2002)
D. V. Matyushov, G. A. Voth. New Developments in the Theoretical Description of Charge-Transfer Reactions in Condensed Phases. In: Lipkowitz KB, Boyd DB Reviews in Computational Chemistry. Vol. 18. Reviews in Computational Chemistry. New York: John Wiley and Sons; 2002. pp. 147-210.
J. L. Liao, G. A. Voth. Numerical Approaches for Computing Nonadiabatic Electron Transfer Rate Constants. J. Chem. Phys. 116, 9174-9187 (2002)
D. T. Mirijanian, M. H. Alexander, G. A. Voth. Path Integral Molecular Dynamics Simulation of Solid Para-Hydrogen with an Aluminum Impurity. Chem. Phys. Lett. 365, 487-493 (2002)
T. J. F. Day, A. V. Soudackov, M. Cuma, U. W. Schmitt, G. A. Voth. A Second Generation Multi-State Empirical Valence Bond Model for Proton Transport in Aqueous Systems. J. Chem. Phys. 117, 5839-5849 (2002)
J. Kim, U. W. Schmitt, J. A. Gruetzmacher, G. A. Voth, N. F. Scherer. The Vibrational Spectrum of the Hydrated Proton: Comparison of Experiment, Simulation, and Normal Mode Analysis. J. Chem. Phys. 116, 737-746 (2002)
2001
S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, M. J. Frisch. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. II. Generalization based on Mass-weighting, Idempotency, Energy Conservation, and Choice of Initial Conditions. J. Chem. Phys. 115, 10291-10302. DOI
H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, M. J. Frisch. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. J. Chem. Phys. 114, 9758-9763 (2001)
S. Izvekov, and G. A. Voth. Ab initio Molecular Dynamics Simulation of the Ag(111)–Water Interface. J. Chem. Phys. 115, 7196-7206 (2001)
S. Izvekov, A. Mazzolo, K. VanOpdorp, G. A. Voth. Ab initio Molecular Dynamics Simulation of the Cu(110)–Water Interface. J. Chem. Phys. 114, 3248 (2001)
S. Jang, S. Jang, and G. A. Voth. Applications Of Higher Order Composite Factorization Schemes In Imaginary Time Path Integral Simulations. J. Chem. Phys. 115, 7832-7842 (2001)
M. L. Brewer, U. W. Schmitt, and G. A. Voth. The Formation and Dynamics of Proton Wires in Channel Environments. Biophys J. 80, 1691-16702 (2001)
J. P. Lewis, K. R. Glaesemann, G. A. Voth, J. Fritsch, A. A. Demkov, J. Ortega, and O. F. Sankey, Further Developments in the Local-Orbital Density-Functional-Theory Tight-Binding Method. Phys. Rev. B. 64, 195103 (2001)
G. Ayton, S. Bardenhagen, P. McMurtry, D. Sulsky, and G. A. Voth. Interfacing Continuum and Molecular Dynamics: An Application to Lipid Bilayers. J. Chem. Phys. 114, 6913-6924 (2001)
G. Ayton, S. Bardenhagen, P. McMurtry, D. Sulsky, and G. A. Voth. Interfacing Molecular Dynamics with Continuum Dynamics in Computer Simulation: Toward an Application to Biological Membranes. IBM J. Res. Dev. 45, 417-426 (2001)
A. E. Lefohn, M. V. Ovchinnikov, and G. A. Voth. A Multi-State Empirical Valence Bond Approach to a Polarizable and Flexible Water Model. J. Phys. Chem. B. 105, 6628-6637 (2001)
M. Cuma, U. W. Schmitt, and G. A. Voth. A Multi-State Empirical Valence Bond Model for Weak Acid Dissociation in Aqueous Solution. J. Phys. Chem. A. 105, 2814-2823 (2001)
N. V. Blinov, P. N. Roy, and G. A. Voth. Path Integral Formulation of Centroid Dynamics for Systems Obeying Bose-Einstein Statistics. J. Chem. Phys. 115, 4484 (2001)
E. Geva, Q. Shi, G. A. Voth. Quantum Mechanical Reaction Rate Constants from Centroid Molecular Dynamics Simulations. J. Chem. Phys. 115, 9209-9222 (2001)
M. Ovchinnikov, V. A. Apkarian, and G. A. Voth. Semiclassical Molecular Dynamics Computation of Spontaneous Light Emission in the Condensed Phase: Resonance Raman Spectra. J. Chem. Phys. 114, 7130-7143 (2001)
2000
J. P. Lewis, K. R. Glaesemann, K. VanOpdorp, and G. A. Voth. Ab Initio Calculations of Reactive Pathways for α-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX). The Journal of Physical Chemistry A. 104, 11384-11389 (2000)
M. Pavese, S. Jang, and G. A. Voth. Centroid Molecular Dynamics: A Quantum Dynamics Method Suitable for the Parallel Computer. Parallel Computing. 26,1025-1041 (2000)
J. P. Lewis, T. D. Sewell, R. B. Evans, and G. A. Voth. Electronic Structure Calculation of the Structures and Energies of the Three Pure Polymorphic Forms of Crystalline HMX. The Journal of Physical Chemistry B. 104, 1009-1013 (2000)
G. A. Voth. Feynman Path Centroid Dynamics. In: Schwartz SD Progress in Theoretical Chemistry and Physics. Vol. 5. Progress in Theoretical Chemistry and Physics. Dordrecht: Kluwer. pp. 47-68 (2000)
D. R. Reichman, P. N. Roy, S. Jang, and G. A. Voth. A Feynman Path Centroid Dynamics Approach for the Computation of Time Correlation Functions Involving Nonlinear Operators. The Journal of Chemical Physics. 113, 919-929 (2000)
U. W. Schmitt, and G. A. Voth. The Isotope Substitution Effect on the Hydrated Proton. Chem. Phys. Lett. 329, 36-41 (2000)
T. J. F. Day, U. W. Schmitt, and G. A. Voth. The Mechanism of Hydrated Proton Transport in Water. Journal of the American Chemical Society. 2000 ;122:12027-12028 (2000)
D. Matyushov, and G. A. Voth. Modeling the Free Energy Surfaces of Electron Transfer in Condensed Phases. J. Chem. Phys. 113, 5413-5424 (2000)
M. T. M. Koper, and G. A. Voth, ” (HA)” (2000). Molecular Dynamics of Bond-Breaking Electron-Transfer Reactions at Metal-Liquid Interfaces. CATTECH 4, 51-55 (2000)
M. Cuma, U. W. Schmitt, and G. A. Voth. A Multi-State Empirical Valence Bond Model for Acid-Base Chemistry in Aqueous Solution. Chem. Phys. Lett. 258, 187-1999 (2000)
J. R. Krumrine, S. Jang, M. H. Alexander, and G. A. Voth. Quantum Molecular Dynamics and Spectral Simulation of a Boron Impurity in Solid Para-hydrogen. The Journal of Chemical Physics. 113, 9079-9089 (2000)
G. K. Schenter, B. C. Garrett, G. A. Voth. The Quantum Vibrational Dynamics of Cl[sup -](H[sub 2]O)[sub n] Clusters. The Journal of Chemical Physics. 113, 5171-5178 (2000)
S. Jang, G. A. Voth. A Relationship between Centroid Dynamics and Path Integral Quantum Transition State Theory. The Journal of Chemical Physics. 112, 8747-8757 (2000)
D. V. Matyushov, and G. A. Voth. Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 2. Optical Spectra. The Journal of Physical Chemistry A. 104, 6485-6494 (2000)
D. V. Matyushov, and G. A. Voth. Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 1. Charge Transfer Reactions. The Journal of Physical Chemistry A. 104, 6470-6484 (2000)
D. R. Reichman, and G. A. Voth. Self-consistent Harmonic Theory of Solvation in Glassy Systems: Classical Solvation. The Journal of Chemical Physics. 112, 3267-3279 (2000)
D. R. Reichman, and G. A. Voth. Self-consistent Harmonic Theory of Solvation in Glassy Systems: Quantum Solvation. The Journal of Chemical Physics. 112, 3280-3284 (2000)
T. C. Henderson, P. A. McMurtry, P. J. Smith, G. A. Voth, C. A. Wight, D. W. Pershing. Simulating Accidental Fires and Explosions. Computing in Science and Engineering. 2, 64-76 (2000)
1999
M. Pavese, D. R. Berard, and G. A. Voth, ” ” 300 (19. Ab initio Centroid Molecular Dynamics: A Fully Quantum Method for Condensed Phase Dynamics Simulations. Chem. Phys. Lett. 300, 93-98 (1999)
L. W. Ungar, M. D. Newton, and G. A. Voth. Classical and Quantum Simulation of Electron Transfer Through a Polypeptide. The Journal of Physical Chemistry B. 103, 7367-7382 (1999)
U. W. Schmitt, and G. A. Voth. The Computer Simulation of Proton Transport in Water. The Journal of Chemical Physics. 111, 9361-9381 (1999)
S. Jang, and G. A. Voth. A Derivation of Centroid Molecular Dynamics and Other Approximate Time Evolution Methods for Path Integral Centroid Variables. The Journal of Chemical Physics. 111, 2371-2384 (1999)
A. Calhoun, M. T. M. Koper, and G. A. Voth. Electrochemical Bond-Breaking Reactions: A Comparison of Large Scale Simulation Results with Analytical Theory. The Journal of Physical Chemistry B. 103, 3442-3448 (1999)
C. D. Schwieters, and G. A. Voth. Extension of Path Integral Quantum Transition State Theory to the Case of Nonadiabatic Activated Dynamics. The Journal of Chemical Physics. 111, 2869-2877 (1999)
P. N. Roy, and G. A. Voth. On the Feynman Path Centroid Density for Bose-Einstein and Fermi-Dirac Statistics. The Journal of Chemical Physics. 110, 3647-3652 (1999)
P. N. Roy, S. Jang, and G. A. Voth. Feynman Path Centroid Dynamics for Fermi–Dirac Statistics. The Journal of Chemical Physics. 111, 5303-5305 (1999)
A. Calhoun, M. T. M. Koper, and G. A. Voth. Largescale Computer Simulation of an Electrochemical Bond Breaking Reaction. Chem. Phys. Lett. 305, 94-100 (1999)
S. Jang, C. D. Schwieters, and G. A. Voth. A Modification of Path Integral Quantum Transition State Theory for Asymmetric and Metastable Potentials. The Journal of Physical Chemistry A. 103, 9527-9538 (1999)
H. S. Randa, L. R. Forrest, G. A. Voth, and M. S. Sansom. Molecular Dynamics of Synthetic Leucine-serine Ion Channels in a Phospholipid Membrane. Biophys J. 77, 2400-2410 (1999)
S. Jang, and G. A. Voth. Path Integral Centroid Variables and the Formulation of their Exact Real Time Dynamics. The Journal of Chemical Physics. 111, 2357-2370 (1999)
D. V. Matyushov, and G. A. Voth. A Perturbation Theory for Solvation Thermodynamics: Dipolar–quadrupolar Liquids. The Journal of Chemical Physics. 111, 3630-3638 (1999)
S. Jang, Y. Pak, and G. A. Voth. Quantum Dynamical Simulation of the Energy Relaxation Rate of the CN- Ion in Water. The Journal of Physical Chemistry A. 103, 10289-10293 (1999)
S. Jang, S. Jang, G. A. Voth. Quantum Molecular Dynamics Simulations of Low-Temperature High Energy Density Matter: Solid p-H2/Li and p-H2/B. The Journal of Physical Chemistry A. 103, 9512-9520 (1999)
U. W. Schmitt, and G. A. Voth. Quantum Properties of the Excess Proton in Liquid Water. Israeli J. Chem. 39, 483-492 (1999)
Y. Pak, and G. A. Voth. Reactive Flux Calculations of Methyl Vinyl Ketone Reacting with Cyclopentadiene in Water. J. Phys. Chem. 103, 925-931 (1999)
P. Vath, M. B. Zimmt, D. V. Matyushov, and G. A. Voth. Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents. J. Phys. Chem. B. 103, 9130-9140 (1999)
D. V. Matyushov, and G. A. Voth. A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores with Varying Electronic Polarizability. The Journal of Physical Chemistry A. 103, 10981-10992 (1999)
1998
A. Calhoun, and G. A. Voth. The Computer Simulation of Correlated Electron Transfer Across the Electrode/Electrolyte Interface Involving Multiple Redox Species. The Journal of Chemical Physics. 109, 4569-4575 (1998)
A. Calhoun, and G. A. Voth. The Computer Simulation of Electron Transfer Processes Across the Electrode/Electrolyte Interface: A Treatment of Solvent and Electrode Polarizability. J. Electroanal. Chem. 450, 253-264. (1998)
S. Chawla, G. A. Voth. Exact Exchange in ab initio Molecular Dynamics: An Efficient Plane-wave based Algorithm. The Journal of Chemical Physics. 108, 4697-4700 (1998)
A. Calhoun, G. A. Voth. Isotope Effects in Electron Transfer across the Electrode-Electrolyte Interface: A Measure of Solvent Mode Quantization. The Journal of Physical Chemistry B. 102, 8563-8568 (1998)
S. Jang, G. A. Voth. Lithium Impurity Recombination in Solid Para-hydrogen: A Path Integral Quantum Transition State Theory Study. The Journal of Chemical Physics. 108, 4098-4106 (1998)
D. Lu, and G. A. Voth. Molecular Dynamics Simulations of Human Carbonic Anhydrase II: Insight into Experimental Results and the Role of Solvation. Proteins. 33, 119-34 (1998)
U. W. Schmitt, and G. A. Voth. Multistate Empirical Valence Bond Model for Proton Transport in Water. The Journal of Physical Chemistry B. 102, 5547-5551 (1998)
D. Lu, and G. A. Voth. Proton Transfer in the Enzyme Carbonic Anhydrase: An ab Initio Study. Journal of the American Chemical Society. 120, 4006-4014 (1998)
M. Pavese, and G. A. Voth. Quantum and Classical Simulations of an Excess Proton in Water. Ber. Bunsenges. Phys. Chem. 102, 527-532 (1998)
R. Hernandez, and G. A.Voth. Quantum Time Correlation Functions and Classical Coherence. Chem. Phys. 233, 243-255 (1998)
C. D. Schwieters, and G. A. Voth. The Semiclassical Calculation of Nonadiabatic Tunneling Rates. The Journal of Chemical Physics. 108, 1055-1062 (1998)
M. T. M. Koper, and G. A. Voth. A Theory for Adiabatic Bond Breaking Electron Transfer Reactions at Metal Electrodes. Chem. Phys. Lett. 282, 100-106 (1998)
Y. Boroda, G. A.Voth. A Theory for Electron Transfer between an Electrode and a Multilevel Acceptor/Donor Species in an Electrolyte Solution. J. Electroanal. Chem. 450, 95-107 (1998)
M. T. M. Koper, and G. A. Voth. A Three-dimensional Potential Energy Surface for Dissociative Adsorption and Associative Desorption at Metal Electrodes. The Journal of Chemical Physics. 109, 1991-2001 (1998)
1997
M. J. Murphy, G. A. Voth, A. L. R. Bug. Classical and Quantum Transition State Theory for the Diffusion of Helium in Silica Sodalite. The Journal of Physical Chemistry B. 101, 491-503 (1997)
Ungar LW, Scherer NF, Voth GA. Classical Molecular Dynamics Simulation of the Photoinduced Electron Transfer Dynamics of Plastocyanin. Biophys J. 72, 5-17 (1997)
Ursenbach CP, Calhoun A, Voth GA. A First-Principles Simulation of the Semiconductor/Water Interface. The Journal of Chemical Physics. 106, 2811-2818 (1997)
Minichino C, Voth GA. Potential Energy Surfaces for Chemical Reactions: An Analytical Representation from Coarse Grained Data with an Application to Proton Transfer in Water. The Journal of Physical Chemistry B. 101, 4544-4552 (1997)
Pavese M, Chawla S, Lu D, Lobaugh J, Voth GA. Quantum Effects and the Excess Proton in Water. The Journal of Chemical Physics. 107, 7428-7432 (1997)
Lobaugh J, Voth GA. A Quantum Model for Water: Equilibrium and Dynamical Properties. The Journal of Chemical Physics. 106, 2400-2410 (1997)
Jang S, Voth GA. Simple Reversible Molecular Dynamics Algorithms for Nos[e-acute]–Hoover Chain Dynamics. The Journal of Chemical Physics. 107, 9514-9526 (1997)
Boroda YG, Calhoun A, Voth GA. A Theory for Electron Transfer across the Electrode/Electrolyte Interface Involving more than One Redox Ion. The Journal of Chemical Physics. 107, 8940-8954 (1997)
Cao J, Voth GA. A Unified Framework for Quantum Activated Rate Processes. II. The Nonadiabatic Limit. The Journal of Chemical Physics. 106, 1769-1779 (1997)
1996
A. Calhoun, and G. A. Voth. Electron Transfer Across the Electrode/Electrolyte Interface: Influence of Redox Ion Mobility and Counterions. The Journal of Physical Chemistry. 100, 10746-10753 (1996)
A. Calhoun, M. Pavese, and G. A. Voth. Hyper-Parallel Algorithms for Centroid Molecular Dynamics: Application to Liquid para–Hydrogen. Chem. Phys. Lett. 262, 415-420 (1996)
J. Cao, L. W. Ungar, and G. A. Voth. A Novel Method for Simulating Quantum Dissipative Systems. The Journal of Chemical Physics. 104, 4189-4197 (1996)
G. A. Voth. Path Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics. Adv. Chem. Phys. 93, 135-218 (1996)
M. Pavese, G. A. Voth. Pseudopotentials for Centroid Molecular Dynamics: Application to Self-Diffusion in Liquid para-Hydrogen. Chem. Phys. Lett. 249, 231-236 (1996)
J. Lobaugh, and G. A. Voth. The Quantum Dynamics of an Excess Proton in Water. The Journal of Chemical Physics. 104, 2056-2069 (1996)
J. Cao, and G. A. Voth. Semiclassical Approximations to Quantum Dynamical Time Correlation Functions. The Journal of Chemical Physics. 104, 273-285 (1996)
D. E. Sagnella, and G. A. Voth. Structure and Dynamics of Hydronium in the Ion Channel Gramicidin A. Biophys J. 70, 2043-2051 (1996)
Y. G. Boroda, and G. A. Voth. A Theory for Adiabatic Electron Transfer Processes across the Semiconductor/Electrolyte Interface. The Journal of Chemical Physics. 104, 6168-6183 (1996)
J. Cao, and G. A. Voth. A Theory for the Quantum Activated Rate Constant in Dissipative Systems. Chem. Phys. Lett. 261, 111-116 (1996)
G. A. Voth, and R. M. Hochstrasser. Transition State Dynamics and Relaxation Processes in Solutions: A Frontier of Physical Chemistry. The Journal of Physical Chemistry. 100, 13034-13049 (1996)
J. Cao, and G. A. Voth. A Unified Framework for Quantum Activated Rate Processes. I. General Theory. The Journal of Chemical Physics. 105, 6856-6870 (1996)
1995
J. B. Straus, A. Calhoun, and G. A. Voth. Calculation of Solvent Free Energies for Heterogeneous Electron Transfer at the Water–metal Interface: Classical Versus Quantum Behavior. The Journal of Chemical Physics. 102, 529-539 (1995)
J. Cao, C. Minichino, and G. A.Voth. The Computation of Electron Transfer Rates: The Nonadiabatic Instanton Solution. The Journal of Chemical Physics. 103, 1391-1399 (1995)
C. P. Ursenbach, and G. A. Voth. Effect of Solvent on Semiconductor Surface Electronic States: A First-principles Study. The Journal of Chemical Physics. 103, 7569-7575 (1995)
R. Hernandez, J. Cao, G. A. Voth. On the Feynman Path Centroid Density as a Phase Space Distribution in Quantum Statistical Mechanics. The Journal of Chemical Physics. 103, 5018-5026 (1995)
J. Cao, and G. A. Voth. Modeling Physical Systems by Effective Harmonic Oscillators: The Optimized Quadratic Approximation. The Journal of Chemical Physics. 102, 3337-3348 (1995)
G. R. Haynes, and G. A. Voth. Reaction-Coordinate-Dependent Friction in Classical Activated Barrier Crossing Dynamics: When it Matters and When it Doesn’t. The Journal of Chemical Physics. 103, 10176-10182 (1995)
J. Cao, and G. A. Voth. A Theory for Time Correlation Functions in Liquids. The Journal of Chemical Physics. 103, 4211-4220 (1995)
Y-C. Sun, H. Gai, and G. A. Voth. Vibrational Energy Relaxation Dynamics of Si–H Stretching Modes on Stepped H/Si(111)1×1 Surfaces. Chem. Phys. 20, 357-368 (1995)
1994
Li DH, and G. A.Voth. Calculation of ESR Linewidths for Hydrogen Atom Impurities in Solid para-Hydrogen. J. Chem. Phys. 100, 1785-1796. DOI
G. R. Haynes, G. A.Voth, and K. Pollak. DA Theory for the Activated Barrier Crossing Rate Constant in Systems Influenced by Space and Time Dependent Friction. The Journal of Chemical Physics. 101, 7811-7822 (1994)
H. Gai, and G. A. Voth. First-principles Molecular Dynamics Study of Surface Vibrations and Vibrational Mode Coupling on the H/Si(111)1 x 1 Surface. The Journal of Chemical Physics. 101, 1734-1737 (1994)
J. Cao, and G. A. Voth. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. II. Dynamical Properties. The Journal of Chemical Physics. 100, 5106-5117 (1994)
J. Cao, and G. A. Voth. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. IV. Algorithms for Centroid Molecular Dynamics. The Journal of Chemical Physics. 101, 6168-6183 (1994)
J. Cao, and G. A. Voth. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. V. Quantum Instantaneous Normal Mode Theory of Liquids. The Journal of Chemical Physics. 101, 6184-6192 (1994)
J. Cao, and G. A. Voth. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. I. Equilibrium Properties. The Journal of Chemical Physics. 100, 5093-5105 (1994)
J. Cao, and G. A. Voth. The Formulation of Quantum Statistical Mechanics based on the Feynman Path Centroid Density. III. Phase Space Formalism and Analysis of Centroid Molecular Dynamics. The Journal of Chemical Physics. 101, 6157-6167 (1994)
J. Lobaugh, and G. A. Voth. A Path Integral Study of Electronic Polarization and Nonlinear Coupling Effects in Condensed Phase Proton Transfer Reactions. The Journal of Chemical Physics. 100, 3039-3047 (1994)
J. Lobaugh, and G. A. Voth. Quantum Mechanical Calculations of Tunneling Rates in Condensed Phases Systems. In: Reaction Dynamics in Clusters and Condensed Phases. Reaction Dynamics in Clusters and Condensed Phases. The Netherlands: Kluwer Academic Publishers; pp. 411-422 (1994)
D. E. Sagnella, J. Cao, and G. A. Voth. A Semiclassical Reactive Flux Method for the Calculation of Condensed Phase Activated Rate Constants. Chem. Phys. 180, 167-180 (1994)
Y.C. Sun, H. Gai, and G. A. Voth. Vibrational Energy Relaxation Dynamics of C–H Stretching Modes on the Hydrogen-terminated H/C(111)1 x 1 Surface. The Journal of Chemical Physics. 100, 3247-3251 (1994)
1993
JB. Straus, and G. A. Voth. A Computer Simulation Study of Free Energy Curves in Heterogeneous Electron Transfer. The Journal of Physical Chemistry. 97, 7388-7391 (1993)
G.R. Haynes, and G. A. Voth. The Dependence of the Potential of Mean Force on the Solvent Friction: Consequences for Condensed Phase activated Rate Theories. The Journal of Chemical Physics. 99, 8005-8008 (1993)
G. A. Voth. Feynman Path Integral Formulation of Quantum Mechanical Transition-state Theory. The Journal of Physical Chemistry. 97, 8365-8377 (1993)
G. A. Voth. A Feynman Path Integral Formulation of Quantum Mechanical Transition State Theory. In: Talkner P, Hänggi P New Trends in Kramers’ Reaction Rate Theory. New Trends in Kramers’ Reaction Rate Theory. The Netherlands: Kluwer Academic Publishers; (1993)
I. Bhattacharya-Kodali, and G. A. Voth. Integral Equation Calculation of Solvent Activation Free Energies for Electron- and Proton-transfer Reactions. The Journal of Physical Chemistry. 97, 11253-11257 (1993)
J. B. Straus, J. G. M. Llorente, and G. A. Voth. Manifestations of Spatially Dependent Friction in Classical Activated Rate Processes. The Journal of Chemical Physics. 98, 4082-4097 (1993)
D. Scharf, G. J. Martyna, D. Li, G. A. Voth, and M. L. Klein. Nature of Lithium Trapping Sites in the Quantum Solids Para-hydrogen and Ortho-deuterium. The Journal of Chemical Physics. 99, 9013-9020 (1993)
J. Cao, and G. A. Voth. A New Perspective on Quantum Time Correlation Functions. The Journal of Chemical Physics. 99, 10070-10073 (1993)
Y. C. Sun, and G. A. Voth. Path Integral Calculation of Hydrogen Diffusion Rates on Metal Surfaces. The Journal of Chemical Physics. 98, 7451-7458 (1993)
G. R. Haynes, G. A. Voth, and Pollak E. A Theory for the Thermally Activated Rate Constant in Systems with Spatially Dependent Friction. Chem. Phys. Lett. 207, 309-316 (1993)
D. H. Li, and G. A. Voth. A Variational Model for the Thermodynamical and Structural Properties of Impurities in Low Temperature Solids. J. Chem. Phys. 98, 5734-5746 (1993)
H. Gai, and G. A. Voth. Vibrational Energy Relaxation Dynamics of Si–H Stretching Modes on the H/Si(111)11 Surface. J. Chem. Phys. 99, 740-743 (1993)
1992
J. Lobaugh, and G. A. Voth. Calculation of Quantum Activation Free Energies for Proton Transfer Reactions in Polar Solvents. Chem. Phys. Lett. 198, 311-315 (1992)
H. Gai, G. A. Voth. A Computer Simulation Method for Studying the Ablation of Polymer Surfaces by Ultraviolet Laser Radiation. Journal of Applied Physics. 71, 1415-1420 (1992)
R. P. McRae, G. K. Schenter, B. C. Garrett, G. R. Haynes, G. A. Voth, and G. C. Schatz. Critical Comparison of Approximate and Accurate Quantum-mechanical Calculations of Rate Constants for a Model Activated Reaction in Solution. The Journal of Chemical Physics. 97, 7392-7404 (1992)
G. R. Haynes, and G. A. Voth. Effect of Nonlinear Dissipation on Quantum-activated Rate Processes in Condensed Phases. Phys Rev A. 46, 2143-2146 (1992)
A. L. R. Bug, A. Wilson, G. A. Voth. Nonlinear Vibrational Dynamics of a Neon Atom in Fullerene (C60). The Journal of Physical Chemistry. 96, 7864-7869 (1992)
J. Lobaugh, and G. A. Voth. A Partial Averaging Strategy for Low Temperature Fourier Path Integral Monte Carlo Calculations. The Journal of Chemical Physics. 97, 4205-4214 (1992)
D. Li, and G. A. Voth. A Path integral Einstein Model for Characterizing the Equilibrium States of Low Temperature Solids. The Journal of Chemical Physics. 96, 5340-5353 (1992)
J. B. Straus, and G. A. Voth. Studies on the Influence of Nonlinearity in Classical Activated Rate Processes. The Journal of Chemical Physics. 96, 5460-5470 (1992)
G. A. Voth. A Theory for Treating Spatially-dependent Friction in Classical Activated Rate Processes. The Journal of Chemical Physics. 97, 5908-5910 (1992)
1991
G. A. Voth. Calculation of Equilibrium Averages with Feynman-Hibbs Effective Classical Potentials and Similar Variational Approximations. Phys Rev A. 44, 5302-5305 (1991)
G. A. Voth, and E. V. O’Gorman. An Effective Barrier Model for Describing Quantum Mechanical Activated Rate Processes in Condensed Phases. The Journal of Chemical Physics. 94, 7342-7352 (1991)
G. A. Voth. A Feynman Path Integral Approach for Calculating Quantum Rate Constants in Complex Systems. Ber. Bunsenges. Phys. Chem. 95, 393-399 (1991)
D. Li, and G. A. Voth. Feynman Path Integral Approach for Studying Intramolecular Effects in Proton-transfer Reactions. The Journal of Physical Chemistry. 95, 10425-10431 (1991)
G. A. Voth. On the Use of Feynman–Hibbs Effective Potentials to Calculate Quantum Mechanical Free Energies of Activation. The Journal of Chemical Physics. 94, 4095-4096 (1991)
1990
G. A. Voth. Analytic Expression for the Transmission Coefficient in Quantum Mechanical Transition State Theory. Chem. Phys. Lett. 170, 289-296 (1990)
B. G. Sumpter, G. A. Voth, D. W. Noid, and B. Wunderlich. Infrared Laser-induced Chaos and Conformational Disorder in a Model Polymer Crystal: Melting vs Ablation. The Journal of Chemical Physics. 93, 6081-6091 (1990)
G. A. Voth, D. Chandler, and W. H. Miller. A New Perspective on Quantum Mechanical Transition State Theory. In: Doll JD, Gubernatis JE Quantum Simulations of Condensed Matter Phenomena. Quantum Simulations of Condensed Matter Phenomena. Singapore: World Scientific; pp. 391-400 (1990)
1989
G. A. Voth, D. Chandler, and W. H. Miller. Rigorous Formulation of Quantum Transition State Theory and its Dynamical Corrections. The Journal of Chemical Physics. 1989 ;91:7749-7760. DOI
G. A. Voth, D. Chandler, and W. H. Miller. Time Correlation Function and Path Integral Analysis of Quantum Rate Constants. The Journal of Physical Chemistry. 1989 ;93:7009-7015. DOI
S. M. Lederman, V. Lopez, V. Fairen, G. A. Voth, and R. A. Marcus. Vibrational Energy Redistribution Across a Heavy Atom. Chem. Phys. 1989; 139:171-184. DOI
1988
G. A. Voth. An Effective Golden Rule Decay Rate Expression for Quasidissipative IVR Processes. The Journal of Chemical Physics. 1988 ;88:5547-5552. DOI
1987
G. A. Voth. Quasidissipative Intramolecular Dynamics: An Adiabatically Reduced Coupled Equations Approach. The Journal of Chemical Physics. 187, 5272-5279 (1987)
1986
G. A. Voth, and R. A. Marcus. Adiabatically Reduced Coupled Equations for Intramolecular Dynamics Calculations. The Journal of Chemical Physics. 84, 2254-2261 (1986)
G. A. Voth. Approximate Coupled Equations for Multiphoton Processes Induced by One or More Lasers. Chem. Phys. Lett. 129, 315-320 (1986)
S. J. Klippenstein, G. A. Voth, R. A. Marcus. Iteratively Determined Effective Hamiltonians for the Adiabatically Reduced Coupled Equations Approach to Intramolecular Dynamics Calculations. J. Chem. Phys. 85, 5019-5026 (1986)
S. M. Lederman, V. Lopez, G. A. Voth, and R. A. Marcus. Quantum and Classical Energy Transfer Between Ligands of a Heavy Metal Atom. Chem. Phys. Lett. 124, 93-98 (1986)
1985
G. A. Voth, and R. A. Marcus. Semiclassical Dressed State Theory for the Vibrational Excitation of a Morse Oscillator by Radiation. The Journal of Physical Chemistry. 89, 2208-2213 (1985)
G. A. Voth, and R. A. Marcus. Semiclassical Theory of Fermi Resonance between Stretching and Bending Modes in Polyatomic Molecules. The Journal of Chemical Physics. 82, 4064-4072 (1985)
1984
G. A. Voth, R. A. Marcus, and A. H. Zewail. The Highly Excited C-H Stretching States of CHD3, CHT3, and CH3D. J. Chem. Phys. 81, 5494-5507 (1984)