Publications

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Wagner JW, Dannenhoffer-Lafage T, Jin J, Voth GA. Extending the Range and Physical Accuracy of Coarse-grained Models: Order Parameter Dependent Interactions. J. Chem. Phys. 2017 .
Wagner JW, Dama JF, Durumeric AEP, Voth GA. On the Representability Problem and the Physical Meaning of Coarse-Grained Models. J. Chem. Phys. 2016 ;145(044108):1-12.
Wagner JW, Dama JF, Voth GA. Predicting the Sensitivity of Multiscale Coarse-grained Models to their Underlying Fine-grained Model Parameters. J. Chem. Theory Comp. . 2015 ;11:3547-3560.
Wang F, Izvekov S, Voth GA. Unusual ‘Amphiphilic’ Association of Hydrated Protons in Strong Acid Solution. J. Am. Chem. Soc. 2008 ;130:3120-3126.
Wang K, Lee CW, Sui X, Kim S, Wang S, Higgs AB, Baublis AJ, Voth GA, Liao M, Walther T, et al. The Structural Basis of Phosphatidylinositol Remodeling and Identification of Inhibitors of Human MBOAT7. Nat. Struct. Mol. Biol. Submitted .
Wang Z, Swanson JMJ, Voth GA. Local Conformational Dynamics Regulating Transport Properties of a Cl–/H+ Antiporter. J. Comp. Chem. 2019 ;41:513-519 .
Wang Z, Swanson JMJ, Voth GA. Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion Flux. J Am. Chem. 2018 ;140(48):16535–16543.
Wang Y, Jiang W, Voth GA. 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; 2007. pp. 272-307.
Wang Y, Voth GA. Molecular Dynamics Simulations of Polyglutamine Aggregation using Solvent-Free Multiscale Coarse-Grained Models. J. Phys. Chem. B. 2010 ;114:8735–8743.
Wang Y, Noid WG, Liu P, Voth GA. Effective Force Coarse-Graining. Phys. Chem. Chem. Phys. 2009 ;11:2002-2015.
Wang D, Voth GA. Proton Transport Pathway in the ClC Cl–/H+ Antiporter. Biophys. J. 2009 ;97:121-131.
Wang F, Voth GA. A Linear-scaling Self-consistent Generalization of the Multistate Empirical Valence Bond Method for Multiple Excess Protons in Aqueous Systems. J Chem Phys. 2005 ;122:144105.
Wang Y, Feng S, Voth GA. Transferable Coarse-Grained Models for Ionic Liquids. J. Chem. Theor. Comp. 2009 ;5:1091-1098.
Wang Y, Izvekov S, Yan T, Voth GA. Multiscale Coarse-Graining of Ionic Liquids. J Phys Chem B. 2006 ;110:3564-75.
Wang Y, Jiang W, Yan T, Voth GA. Understanding ionic liquids through atomistic and coarse-grained molecular dynamics simulations. Acc Chem Res. 2007 ;40:1193-9.
Wang Y, Voth GA. Tail Aggregation and Domain Diffusion in Ionic Liquids. J Phys Chem B. 2006 ;110:18601-8.
Wang Y, Voth GA. Unique Spatial Heterogeneity in Ionic Liquids. J Am Chem Soc. 2005 ;127:12192-3.
Watkins LC, Liang R, Swanson JMJ, DeGrado WF, Voth GA. Proton Induced Conformational and Hydration Dynamics in the Influenza A M2 Channel. J. Am. Chem. Soc. 2019 ;141(29):11667-11676.
Watkins LC, DeGrado WF, Voth GA. Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics. J. Am. Chem. Soc. 2020 ;142(41):17425–17433.
Watkins LC, DeGrado WF, Voth GA. Multiscale Simulation of an Influenza A M2 Channel Mutant Reveals Key Features of Its Markedly Different Proton Transport Behavior. J. Am. Chem. Soc. 2022 ;144(2):776–776.
Wei G, Iqbal N, Courouble VV, AC F, Singh PK, Hudait A, Annamalai AS, Bester S, Huang S-W, Shkriabai N, et al. Prion-like low complexity regions enable avid virus-host interactions during HIV-1 infection. Nat. Commun. 2022 ;13:5879.
White A, Voth G. Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data. J. Chem. Theor. Comp. 2014 ;10(8):3023–3030.
White AD, Dama JF, Voth GA. Designing Free Energy Surfaces that Match Experimental Data with Metadynamics. J. Chem. Theor. Comp. 2015 ;11.
White AD, Knight C, Hocky GM, Voth GA. Improved Ab Initio Molecular Dynamics by Minimally Biasing with Experimental Data. J. Chem. Phys. 2017 ;146.
Winkelman JD, Suarez C, Hocky GM, Harker AJ, Christensen JR, Morganthaler AN, Voth GA, Bartles JR, Kovar DR. Fascin and α-Actinin-bundled Networks Contain Intrinsic Structural Features That Drive Protein Sorting. Current Biology. 2016 ;26(20):2697–2706.
Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vaníček J, Zhang W, Schlegel HB, Case DA, T. E. Cheatham III, Miller WH, et al. Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. J. Chem. Theor. Comp. 2010 ;6:2566–2580.
Wu Y, Voth GA. A Computational Study of the Closed and Open States of the Influenza A M2 Proton Channel. Biophys J. 2005 ;89:2402-11.
Wu Y, Voth GA. 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.
Wu Y, Voth GA. Computational Studies of Proton Transport through the M2 Channel. FEBS Lett. 2003 ;552:23-7.
Wu Y, Voth GA. A Computer Simulation Study of the Hydrated Proton in a Synthetic Proton Channel. Biophys J. 2003 ;85:864-75.
Wu Y, Tepper HL, Voth GA. Flexible Simple Point-charge Water Model with Improved Liquid-State Properties. J Chem Phys. 2006 ;124:024503.
Wu Y, Ilan B, Voth GA. Charge Delocalization in Proton Channels, II: The Synthetic LS2 Channel and Proton Selectivity. Biophys J. 2007 ;92:61-9.
Wu Y, Chen H, Wang F, Paesani F, Voth GA. An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport. J. Phys. Chem. B. 2008 ;112:467-482.