Publications

Author Title Type [ Year(Desc)]
Filters: Author is Voth, GA  [Clear All Filters]
2009
Voth GA. Coarse-Graining of Condensed Phase and Biomolecular Systems. Boca Raton, FL: CRC Press/Taylor and Francis Group; 2009.
2020
Yu A, Lee EMY, Jin J, Voth GA. Atomic-scale Characterization of Mature HIV-1 Capsid Stabilization by Inositol Hexakisphosphate (IP6). Science Advances. 2020 ;6(36).
Galvan-Monjee V, Voth GA. Binding Mechanism of the Matrix Domain of HIV-1 Gag to Lipid Membranes. eLife . 2020 ;9.
Martyna A, Bahsoun B, Madsen JJ, Clifton LA, Jackson FSJS, Badham MD, Voth GA, Rossman JS. Cholesterol Alters the Membrane Orientation and Activity of the Influenza Virus M2 Amphipathic Helix. J. Phys. Chem. B . 2020 ;124(31):6738-6747 .
Mironenko AV, Voth GA. Density Functional Theory-based Quantum Mechanics/Coarse-grained Molecular Mechanics: Theory and Implementation. J. Chem. Theory Comp. 2020 ;16(10):6329–6342.
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.
Li Z, Voth GA. Interfacial solvation and slow transport of hydrated excess protons in non-ionic reverse micelles. Phys. Chem. Chem. Phys. 2020 ;22(19):10753-10763.
Calio PB, Hocky GM, Voth GA. A Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water. J. Chem. Theory. Comp. 2020 ;16(9):5675–5684 .
Calio PB, Li C, Voth GA. Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions. J. Phys. Chem. B. 2020 ;124(40):8868–8876.
Li C, Yue Z, Espinoza-Fonseca LM, Voth GA. Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale. Biophys. J. 2020 ;119(5):1033-1040.
Dannenhoffer-Lafage T, Voth GA. Reactive Coarse-grained Molecular Dynamics. J. Chem. Theory. Comp. 2020 ;16(4):2541−2549.
Zsolnay V, Katkar HH, Chou SZ, Pollard TD, Voth GA. Structural Basis for Polarized Elongation of Actin Filaments. Proc. Nat. Acad. Sci. USA. 2020 .
Jin J, Yu A, Voth GA. Temperature and Phase Transferable Bottom-up Coarse-Grained Models. J. Chem. Theory Comp. 2020 ;16(11):6823–6842.
Yu A, Skorupka K, Pak AJ, Ganser-Pornillos BK, Pornillos O, Voth GA. TRIM5α Self-Assembly and Compartmentalization of the HIV-1 Viral Capsid. Nature Comm. 2020 ;11:1-10.
Ma X, Li C, Martinson ABF, Voth GA. Water Assisted Proton Transport in Confined Nanochannels. J. Phys. Chem. C. 2020 ;124:16186−16201.
2021
Li C, Voth GA. Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory. J. Phys. Chem B . 2021 ;125(37):10471-10480 .
Barry E, Burns R, Chen W, de Hoe GX, de Oca JMM, de Pablo JJ, Dombrowski J, Elam JW, Felts AM, Gali G, et al. Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport. Chem Rev. 2021 ;121(21):9450−9501.
Jarin Z, Newhouse J, Voth GA. Coarse-grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding the Origins of a MARTINI Hangover. J. Chem. Theory Comp. 2021 ;17(2):1170-1180.
Mani S, Katkar HH, Voth GA. Compressive and Tensile Deformations Alter ATP Hydrolysis and Phosphate Release Rates in Actin Filaments. J. Phys. Chem. B . 2021 ;17(3):1900-1913.
Han Y, Jin J, Voth GA. Constructing Many-body Mesoscopic Models of Fluids from Bottom-up Coarse-graining. J. Chem. Phys. 2021 ;154:084122.
Homa KE, Zsolnay V, Anderson CA, O’Connell ME, Neidt EM, Voth GA, Bidone TC, Kovar DR. Formin Cdc12’s Specific Actin Assembly Properties are Tailored for Cytokinesis in Fission Yeast. Mol. Biol. Cell . 2021 ;120(15):2984-2997.
Arntsen C, Chen C, Calio PB, Li C, Voth GA. The Hopping Mechanism of the Hydrated Excess Proton and Its Contribution to Proton Diffusion in Water. J. Chem. Phys. 2021 ;154:194506.
Tan A, Pak AJ, Morado DR, Voth GA, Briggs JAG. Immature HIV-1 Assembles From Gag Dimers Leaving Partial Hexamers at Lattice Edges as Substrates for Proteolytic Maturation. Proc. Nat. Acad. Sci. USA . 2021 ;118(3):e2020054118.
Driscoll T, Bidone TC, Ahn S, Goisman A, Voth GA, Schwartz MA. Integrin-Based Mechanosensing through Conformational Activation. Biophys. J. 2021 ;120(20):4349–4359 .
Jarin Z, Pak AJ, Bassereau P, Voth GA. Lipid-Composition-Mediated Forces Can Stabilize Tubular Assemblies of I-BAR Proteins. Biophys. J. 2021 ;120:46-54.
Monje-Galvan V, Voth GA. Molecular Interactions of the M And E Integral Membrane Proteins of SARS-CoV-2. Faraday Discussions. 2021 ;232:49-67 .
Yu A, Pak AJ, He P, Monje-Galvan V, Casalino L, Gaieb Z, Dommer AC, Amaro RE, Voth GA. A Multiscale Coarse-grained Model of the SARS-CoV-2 Virion. Biophys. J. 2021 .
Jin J, Pak AJ, Voth GA. 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. 2021 ;154:044105.
Jin J, Han Y, Voth GA. A New One-Site Coarse-Grained Model for Water: Bottom-Up Many-body Projected Water (BUMPer). I. General Theory and Model. J. Chem. Phys. 2021 ;154:044104.
Kim S, Voth GA. Physical Characterization of Triolein and Implications for Its Role in Lipid Droplet Biogenesis. J. Phys. Chem. B . 2021 ;125:6872-6888.
Pak AJ, Purdy MD, Yeager M, Voth GA. Preservation of HIV-1 Gag Helical Bundle Symmetry by Bevirimat is Central to Maturation Inhibition. J. Am. Chem. Soc. 2021 ;143(45):19137−19148 .
Li C, Voth GA. A Quantitative Paradigm for Water Assisted Proton Transport Through Proteins and Other Confined Spaces. Proc. Nat. Acad. Sci. USA . 2021 ;118(no. 49 ):e2113141118.
Calio PB, Li C, Voth GA. Resolving the Structural Debate for the Hydrated Excess Proton in Water. J. Am. Chem. Soc. 2021 ;143(44):18672−18683.
Hocky GM, Sindelar VC, Cao W, Voth GA, Cruz DLEM. Structural Asymmetry in Fast- And Slow-Severing Actin-Cofilactin Boundaries. J. Biol. Chem. 2021 ;296.
Hack JH, Dombrowski JP, Ma X, Chen Y, Lewis NHC, Carpenter WB, Li C, Voth GA, Kung HH, Tokmakoff A. Structural Characterization of Protonated Water Clusters Confined in HZSM-5 Zeolites. J. Am. Chem. Soc. . 2021 ;143(27):10203–10213.
2022
Kim S, Swanson JMJ, Voth GA. Computational Studies of Lipid Droplets. J. Phys. Chem. B . 2022 ;126(11):2145-2154.
Pak AJ, Yu A, Ke Z, Briggs JAG, Voth GA. Cooperative Multivalent Receptor Binding Promotes Exposure of the SARS-CoV-2 Fusion Machinery Core. Nat. Commun. 2022 ;13.
Yue Z, Wang Z, Voth GA. Ion Permeation, Selectivity, and Electronic Polarization in Fluoride Channels. Biophys. J. 2022 ;121:1336–1347.
Kim S, Li C, Jr RVFarese, Walther TC, Voth GA. Key Factors Governing Initial Stages of Lipid Droplet Formation. J. Phys. Chem. B . 2022 ;126(2):453–462.
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.
Kim S, Chung J, Arlt H, Pak AJ, Jr RVFarese, Walther TC, Voth GA. Seipin Transmembrane Segments Critically Function in Triglyceride Nucleation and Droplet Budding from the Membrane. eLife . 2022 ;11:e75808.
Li C, Paesani F, Voth GA. 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 Comp. . 2022 ;18(4):2124–2131.
Yu A, Lee MY, Briggs JAG, Ganser-Pornillos BK, Pornillos O, Voth GA. Strain and Crack Propagation of HIV-1 Capsids During Uncoating. Proc. Nat. Acad. Sci. USA . 2022 ;119:e2117781119.
Li C, Voth GA. Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics. J. Chem. Theory Comp. . 2022 ;18(2):599–604.