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Gregory A. Voth - Publications

Affiliations: 
University of Chicago, Chicago, IL 
Area:
theoretical and computer simulation studies of biomolecular and liquid state phenomena
Website:
http://chemistry.uchicago.edu/faculty/faculty/person/member/gregory-a-voth.html
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Year Citation  Score
2024 Yue Z, Wu J, Teng D, Wang Z, Voth GA. Activation of the Influenza B M2 Proton Channel (BM2). Biochemistry. 63: 3011-3019. PMID 39488842 DOI: 10.1021/acs.biochem.4c00607  0.729
2024 Yue Z, Wu J, Teng D, Wang Z, Voth GA. Activation of the influenza B M2 proton channel (BM2). Biorxiv : the Preprint Server For Biology. PMID 39091734 DOI: 10.1101/2024.07.26.605324  0.732
2024 Kaiser S, Yue Z, Peng Y, Nguyen TD, Chen S, Teng D, Voth GA. Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package. The Journal of Physical Chemistry. B. 128: 4959-4974. PMID 38742764 DOI: 10.1021/acs.jpcb.4c01987  0.789
2024 Chen Y, Ma X, Hack JH, Zhang S, Peng A, Dombrowski JP, Voth GA, Tokmakoff A, Kung MC, Kung HH. Molecular Tuning of Reactivity of Zeolite Protons in HZSM-5. Journal of the American Chemical Society. PMID 38574341 DOI: 10.1021/jacs.3c12680  0.477
2024 Yoon B, Chen S, Voth GA. On the Key Influence of Amino Acid Ionic Liquid Anions on CO Capture. Journal of the American Chemical Society. 146: 1612-1618. PMID 38170906 DOI: 10.1021/jacs.3c11808  0.801
2023 Peng Y, Pak AJ, Durumeric AEP, Sahrmann PG, Mani S, Jin J, Loose TD, Beiter J, Voth GA. OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining. The Journal of Physical Chemistry. B. 127: 8537-8550. PMID 37791670 DOI: 10.1021/acs.jpcb.3c04473  0.66
2023 Yoon B, Voth GA. Elucidating the Molecular Mechanism of CO Capture by Amino Acid Ionic Liquids. Journal of the American Chemical Society. PMID 37439824 DOI: 10.1021/jacs.3c03613  0.796
2023 Yue Z, Li C, Voth GA. The Role of Conformational Change and Key Glutamic Acid Residues in the ClC-ec1 Antiporter. Biophysical Journal. PMID 36698313 DOI: 10.1016/j.bpj.2023.01.025  0.728
2023 Jin J, Schweizer KS, Voth GA. Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship. The Journal of Chemical Physics. 158: 034103. PMID 36681649 DOI: 10.1063/5.0116299  0.518
2023 Jin J, Schweizer KS, Voth GA. Understanding dynamics in coarse-grained models. II. Coarse-grained diffusion modeled using hard sphere theory. The Journal of Chemical Physics. 158: 034104. PMID 36681632 DOI: 10.1063/5.0116300  0.519
2023 Gupta M, Pak AJ, Voth GA. Critical mechanistic features of HIV-1 viral capsid assembly. Science Advances. 9: eadd7434. PMID 36608139 DOI: 10.1126/sciadv.add7434  0.547
2022 Zuchniarz J, Liu Y, Li C, Voth GA. Accurate p Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values. The Journal of Physical Chemistry. B. 126: 7321-7330. PMID 36106487 DOI: 10.1021/acs.jpcb.2c04899  0.31
2022 Jin J, Pak AJ, Durumeric AEP, Loose TD, Voth GA. Bottom-up Coarse-Graining: Principles and Perspectives. Journal of Chemical Theory and Computation. 18: 5759-5791. PMID 36070494 DOI: 10.1021/acs.jctc.2c00643  0.595
2022 Ryu WH, Voth GA. Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching. The Journal of Physical Chemistry. A. PMID 36007243 DOI: 10.1021/acs.jpca.2c04349  0.709
2022 Pak AJ, Gupta M, Yeager M, Voth GA. Inositol Hexakisphosphate (IP6) Accelerates Immature HIV-1 Gag Protein Assembly toward Kinetically Trapped Morphologies. Journal of the American Chemical Society. 144: 10417-10428. PMID 35666943 DOI: 10.1021/jacs.2c02568  0.567
2022 Li C, Yue Z, Newstead S, Voth GA. Proton coupling and the multiscale kinetic mechanism of a peptide transporter. Biophysical Journal. 121: 2266-2278. PMID 35614850 DOI: 10.1016/j.bpj.2022.05.029  0.732
2022 Kim S, Chung J, Arlt H, Pak AJ, Farese RV, Walther TC, Voth GA. Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane. Elife. 11. PMID 35583926 DOI: 10.7554/eLife.75808  0.563
2022 Li C, Paesani F, Voth GA. Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature. Journal of Chemical Theory and Computation. 18: 2124-2131. PMID 35263110 DOI: 10.1021/acs.jctc.1c01223  0.545
2022 Yu A, Lee EMY, Briggs JAG, Ganser-Pornillos BK, Pornillos O, Voth GA. Strain and rupture of HIV-1 capsids during uncoating. Proceedings of the National Academy of Sciences of the United States of America. 119: e2117781119. PMID 35238630 DOI: 10.1073/pnas.2117781119  0.682
2022 Pak AJ, Yu A, Ke Z, Briggs JAG, Voth GA. Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core. Nature Communications. 13: 1002. PMID 35194049 DOI: 10.1038/s41467-022-28654-5  0.772
2022 Yue Z, Wang Z, Voth GA. Ion Permeation, Selectivity, and Electronic Polarization in Fluoride Channels. Biophysical Journal. PMID 35151630 DOI: 10.1016/j.bpj.2022.02.019  0.73
2021 Pak AJ, Purdy MD, Yeager M, Voth GA. Preservation of HIV-1 Gag Helical Bundle Symmetry by Bevirimat Is Central to Maturation Inhibition. Journal of the American Chemical Society. 143: 19137-19148. PMID 34739240 DOI: 10.1021/jacs.1c08922  0.57
2021 Driscoll TP, Bidone TC, Ahn SJ, Yu A, Groisman A, Voth GA, Schwartz MA. Integrin-Based Mechanosensing through Conformational Deformation. Biophysical Journal. PMID 34509509 DOI: 10.1016/j.bpj.2021.09.010  0.709
2021 Barry E, Burns R, Chen W, De Hoe GX, De Oca JMM, de Pablo JJ, Dombrowski J, Elam JW, Felts AM, Galli G, Hack J, He Q, He X, Hoenig E, Iscen A, ... ... Voth GA, et al. Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport. Chemical Reviews. PMID 34213328 DOI: 10.1021/acs.chemrev.1c00069  0.57
2021 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. Journal of the American Chemical Society. PMID 34210123 DOI: 10.1021/jacs.1c03205  0.508
2021 Pak AJ, Yu A, Ke Z, Briggs JAG, Voth GA. Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core. Biorxiv : the Preprint Server For Biology. PMID 34127973 DOI: 10.1101/2021.05.24.445443  0.773
2021 Jin J, Han Y, Pak AJ, Voth GA. A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model. The Journal of Chemical Physics. 154: 044104. PMID 33514116 DOI: 10.1063/5.0026651  0.566
2021 Jin J, Pak AJ, Han Y, 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. The Journal of Chemical Physics. 154: 044105. PMID 33514078 DOI: 10.1063/5.0026652  0.545
2021 Hocky GM, Sindelar CV, Cao W, Voth GA, De La Cruz EM. Structural basis of fast- and slow-severing actin-cofilactin boundaries. The Journal of Biological Chemistry. 100337. PMID 33508320 DOI: 10.1016/j.jbc.2021.100337  0.779
2021 Tan A, Pak AJ, Morado DR, Voth GA, Briggs JAG. Immature HIV-1 assembles from Gag dimers leaving partial hexamers at lattice edges as potential substrates for proteolytic maturation. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33397805 DOI: 10.1073/pnas.2020054118  0.522
2020 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. Biophysical Journal. PMID 33253634 DOI: 10.1016/j.bpj.2020.10.048  0.785
2020 Jarin Z, Pak AJ, Bassereau P, Voth GA. Lipid-composition mediated forces can stabilize tubular assemblies of I-BAR proteins. Biophysical Journal. PMID 33248130 DOI: 10.1016/j.bpj.2020.11.019  0.54
2020 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. Biorxiv : the Preprint Server For Biology. PMID 33024966 DOI: 10.1101/2020.10.02.323915  0.785
2020 Jin J, Yu A, Voth GA. Temperature and Phase Transferable Bottom-up Coarse-Grained Models. Journal of Chemical Theory and Computation. PMID 32975948 DOI: 10.1021/acs.jctc.0c00832  0.713
2020 Yu A, Lee EMY, Jin J, Voth GA. Atomic-scale characterization of mature HIV-1 capsid stabilization by inositol hexakisphosphate (IP). Science Advances. 6. PMID 32938668 DOI: 10.1126/Sciadv.Abc6465  0.728
2020 Watkins LC, DeGrado WF, Voth GA. Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics. Journal of the American Chemical Society. 142: 17425-17433. PMID 32933245 DOI: 10.1021/Jacs.0C06419  0.347
2020 Calio PB, Li C, Voth GA. Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions. The Journal of Physical Chemistry. B. 124: 8868-8876. PMID 32924490 DOI: 10.1021/Acs.Jpcb.0C06223  0.37
2020 Mironenko AV, Voth GA. Density Functional Theory-based Quantum Mechanics/Coarse-grained Molecular Mechanics: Theory and Implementation. Journal of Chemical Theory and Computation. PMID 32877176 DOI: 10.1021/Acs.Jctc.0C00751  0.354
2020 Li C, Yue Z, Espinoza-Fonseca LM, Voth GA. Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale. Biophysical Journal. PMID 32814059 DOI: 10.1016/J.Bpj.2020.07.027  0.741
2020 Monje-Galvan V, Voth GA. Binding mechanism of the matrix domain of HIV-1 gag on lipid membranes. Elife. 9. PMID 32808928 DOI: 10.7554/Elife.58621  0.316
2020 Calio PB, Hocky GM, Voth GA. A Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water. Journal of Chemical Theory and Computation. PMID 32786913 DOI: 10.1021/Acs.Jctc.0C00558  0.798
2020 Li Z, Li C, Wang Z, Voth GA. What Coordinate Best Describes the Affinity of the Hydrated Excess Proton for the Air-Water Interface? The Journal of Physical Chemistry. B. PMID 32426982 DOI: 10.1021/Acs.Jpcb.0C03288  0.386
2020 Flower TG, Takahashi Y, Hudait A, Rose K, Tjahjono N, Pak AJ, Yokom AL, Liang X, Wang HG, Bouamr F, Voth GA, Hurley JH. A helical assembly of human ESCRT-I scaffolds reverse-topology membrane scission. Nature Structural & Molecular Biology. PMID 32424346 DOI: 10.1038/S41594-020-0426-4  0.576
2020 Tong D, Voth GA. Microtubule Simulations Provide Insight into the Molecular Mechanism Underlying Dynamic Instability. Biophysical Journal. PMID 32413312 DOI: 10.1016/J.Bpj.2020.04.028  0.385
2020 Yu A, Skorupka KA, Pak AJ, Ganser-Pornillos BK, Pornillos O, Voth GA. TRIM5α self-assembly and compartmentalization of the HIV-1 viral capsid. Nature Communications. 11: 1307. PMID 32161265 DOI: 10.1038/S41467-020-15106-1  0.784
2020 Li Z, Voth GA. Interfacial solvation and slow transport of hydrated excess protons in non-ionic reverse micelles. Physical Chemistry Chemical Physics : Pccp. PMID 32154815 DOI: 10.1039/D0Cp00378F  0.383
2020 Dannenhoffer-Lafage T, Voth GA. Reactive Coarse-Grained Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 32101415 DOI: 10.1021/Acs.Jctc.9B01140  0.357
2020 Ma X, Li C, Martinson ABF, Voth GA. Water-Assisted Proton Transport in Confined Nanochannels The Journal of Physical Chemistry C. 124: 16186-16201. DOI: 10.1021/Acs.Jpcc.0C04493  0.304
2020 He P, Zuchniarz J, Zhou S, Modica J, Dhindwal S, Li Y, Voth GA, Mrksich M, Dravid VP, Roux B. Modeling Synthesized Protein Megamolecules: Structure, Dynamics, and Functions Biophysical Journal. 118: 517a. DOI: 10.1016/J.Bpj.2019.11.2848  0.314
2020 Yu A, Skorupka K, Pak A, Ganser-Pornillos BK, Pornillos O, Voth GA. Coarse-Grained Molecular Dynamics Simulations of TRIM5α Self-Assembly and Restriction of HIV Biophysical Journal. 118. DOI: 10.1016/J.Bpj.2019.11.2840  0.592
2019 Wang Z, Swanson JMJ, Voth GA. Local conformational dynamics regulating transport properties of a Cl /H antiporter. Journal of Computational Chemistry. PMID 31633205 DOI: 10.1002/Jcc.26093  0.346
2019 Dannenhoffer-Lafage T, Wagner JW, Durumeric AEP, Voth GA. Compatible observable decompositions for coarse-grained representations of real molecular systems. The Journal of Chemical Physics. 151: 134115. PMID 31594316 DOI: 10.1063/1.5116027  0.323
2019 Durumeric AEP, Voth GA. Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-graining. The Journal of Chemical Physics. 151: 124110. PMID 31575201 DOI: 10.1063/1.5097559  0.325
2019 Yue Z, Li C, Voth GA, Swanson JMJ. Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules. Journal of the American Chemical Society. PMID 31382734 DOI: 10.1021/Jacs.9B04387  0.764
2019 Bonomi M, Bussi G, Camilloni C, Tribello GA, Banáš P, Barducci A, Bernetti M, Bolhuis PG, Bottaro S, Branduardi D, Capelli R, Carloni P, Ceriotti M, Cesari A, Chen H, ... ... Voth GA, et al. Promoting transparency and reproducibility in enhanced molecular simulations Nature Methods. 16: 670-673. PMID 31363226 DOI: 10.1038/S41592-019-0506-8  0.801
2019 Jarin Z, Tsai FC, Davtyan A, Pak AJ, Bassereau P, Voth GA. Unusual Organization of I-BAR Proteins on Tubular and Vesicular Membranes. Biophysical Journal. PMID 31349990 DOI: 10.1016/J.Bpj.2019.06.025  0.586
2019 Freedman SL, Suarez C, Winkelman JD, Kovar DR, Voth GA, Dinner AR, Hocky GM. Mechanical and kinetic factors drive sorting of F-actin cross-linkers on bundles. Proceedings of the National Academy of Sciences of the United States of America. PMID 31346091 DOI: 10.1073/Pnas.1820814116  0.79
2019 Jin J, Pak AJ, Voth GA. Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability. The Journal of Physical Chemistry Letters. PMID 31319036 DOI: 10.1021/Acs.Jpclett.9B01228  0.628
2019 Schramm AC, Hocky GM, Voth GA, Martiel JL, De La Cruz EM. Plastic Deformation and Fragmentation of Strained Actin Filaments. Biophysical Journal. PMID 31301801 DOI: 10.1016/J.Bpj.2019.06.018  0.777
2019 Watkins LC, Liang R, Swanson JMJ, DeGrado WF, Voth GA. Proton Induced Conformational and Hydration Dynamics in the Influenza A M2 Channel. Journal of the American Chemical Society. PMID 31264413 DOI: 10.1021/Jacs.9B05136  0.359
2019 Ryu WH, Han Y, Voth GA. Coarse-graining of many-body path integrals: Theory and numerical approximations. The Journal of Chemical Physics. 150: 244103. PMID 31255057 DOI: 10.1063/1.5097141  0.705
2019 Pak AJ, Grime JMA, Yu A, Voth GA. Off-Pathway Assembly: A Broad-Spectrum Mechanism of Action for Drugs That Undermine Controlled HIV-1 Viral Capsid Formation. Journal of the American Chemical Society. PMID 31244184 DOI: 10.1021/Jacs.9B01413  0.769
2019 Bidone TC, Skeeters AV, Oakes PW, Voth GA. Multiscale model of integrin adhesion assembly. Plos Computational Biology. 15: e1007077. PMID 31163027 DOI: 10.1371/Journal.Pcbi.1007077  0.318
2019 Jin J, Han Y, Voth GA. Coarse-graining involving virtual sites: Centers of symmetry coarse-graining. The Journal of Chemical Physics. 150: 154103. PMID 31005091 DOI: 10.1063/1.5067274  0.342
2019 Sharp ME, Vázquez FX, Wagner JW, Dannenhoffer-Lafage T, Voth GA. Multi-Configurational Coarse-Grained Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 30897328 DOI: 10.1021/Acs.Jctc.8B01133  0.702
2019 Bidone TC, Polley A, Jin J, Driscoll T, Iwamoto DV, Calderwood DA, Schwartz MA, Voth GA. Coarse-Grained Simulation of Full-Length Integrin Activation. Biophysical Journal. PMID 30851876 DOI: 10.1016/J.Bpj.2019.02.011  0.391
2019 Pak AJ, Dannenhoffer-Lafage T, Madsen JJ, Voth GA. Systematic Coarse-Grained Lipid Force-Fields with Semi-Explicit Solvation via Virtual Sites. Journal of Chemical Theory and Computation. PMID 30702887 DOI: 10.1021/Acs.Jctc.8B01033  0.623
2018 Pak AJ, Voth GA. Advances in coarse-grained modeling of macromolecular complexes. Current Opinion in Structural Biology. 52: 119-126. PMID 30508766 DOI: 10.1016/J.Sbi.2018.11.005  0.626
2018 Wang Z, Swanson JMJ, Voth GA. Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion Flux. Journal of the American Chemical Society. PMID 30421606 DOI: 10.1021/Jacs.8B07614  0.336
2018 Aydin F, Katkar HH, Voth GA. Multiscale simulation of actin filaments and actin-associated proteins. Biophysical Reviews. PMID 30382557 DOI: 10.1007/S12551-018-0474-8  0.307
2018 Jin J, Han Y, Voth GA. Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding. Journal of Chemical Theory and Computation. PMID 30354110 DOI: 10.1021/Acs.Jctc.8B00812  0.329
2018 Katkar HH, Davtyan A, Durumeric AEP, Hocky GM, Schramm AC, De La Cruz EM, Voth GA. Insights into the Cooperative Nature of ATP Hydrolysis in Actin Filaments. Biophysical Journal. PMID 30249402 DOI: 10.1016/J.Bpj.2018.08.034  0.791
2018 Sun R, Han Y, Swanson JMJ, Tan JS, Rose JP, Voth GA. Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants. The Journal of Chemical Physics. 149: 072310. PMID 30134730 DOI: 10.1063/1.5027004  0.453
2018 Han Y, Dama JF, Voth GA. Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models. The Journal of Chemical Physics. 149: 044104. PMID 30068206 DOI: 10.1063/1.5039738  0.326
2018 Aydin F, Courtemanche N, Pollard TD, Voth GA. Gating mechanisms during actin filament elongation by formins. Elife. 7. PMID 30035712 DOI: 10.7554/Elife.37342  0.358
2018 Simunovic M, Bassereau P, Voth GA. Organizing membrane-curving proteins: the emerging dynamical picture. Current Opinion in Structural Biology. 51: 99-105. PMID 29609179 DOI: 10.1016/J.Sbi.2018.03.018  0.34
2018 Han Y, Jin J, Wagner JW, Voth GA. Quantum theory of multiscale coarse-graining. The Journal of Chemical Physics. 148: 102335. PMID 29544317 DOI: 10.1063/1.5010270  0.339
2018 Oakes PW, Bidone TC, Beckham Y, Skeeters AV, Ramirez-San Juan GR, Winter SP, Voth GA, Gardel ML. Lamellipodium is a myosin-independent mechanosensor. Proceedings of the National Academy of Sciences of the United States of America. PMID 29487208 DOI: 10.1073/Pnas.1715869115  0.31
2018 Jin J, Voth GA. Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems. Journal of Chemical Theory and Computation. PMID 29481754 DOI: 10.1021/Acs.Jctc.7B01173  0.341
2018 Mayes HB, Lee S, White AD, Voth GA, Swanson JMJ. Multiscale kinetic modeling reveals ensemble of Cl-/H+ exchange pathways in ClC-ec1 antiporter. Journal of the American Chemical Society. PMID 29332400 DOI: 10.1021/Jacs.7B11463  0.561
2018 Sinitskiy AV, Voth GA. Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM). The Journal of Chemical Physics. 148: 014102. PMID 29306280 DOI: 10.1063/1.5006810  0.753
2017 Simunovic M, Šarić A, Henderson JM, Lee KYC, Voth GA. Long-Range Organization of Membrane-Curving Proteins. Acs Central Science. 3: 1246-1253. PMID 29296664 DOI: 10.1021/Acscentsci.7B00392  0.327
2017 Parker JL, Li C, Brinth A, Wang Z, Vogeley L, Solcan N, Ledderboge-Vucinic G, Swanson JMJ, Caffrey M, Voth GA, Newstead S. Proton movement and coupling in the POT family of peptide transporters. Proceedings of the National Academy of Sciences of the United States of America. 114: 13182-13187. PMID 29180426 DOI: 10.1073/Pnas.1710727114  0.314
2017 Pak AJ, Grime JMA, Sengupta P, Chen AK, Durumeric AEP, Srivastava A, Yeager M, Briggs JAG, Lippincott-Schwartz J, Voth GA. Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane. Proceedings of the National Academy of Sciences of the United States of America. PMID 29114055 DOI: 10.1073/Pnas.1706600114  0.596
2017 Chen C, Arntsen C, Voth GA. Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data. The Journal of Chemical Physics. 147: 161719. PMID 29096465 DOI: 10.1063/1.4985903  0.415
2017 Zimmermann D, Homa KE, Hocky GM, Pollard LW, De La Cruz EM, Voth GA, Trybus KM, Kovar DR. Mechanoregulated inhibition of formin facilitates contractile actomyosin ring assembly. Nature Communications. 8: 703. PMID 28951543 DOI: 10.1038/S41467-017-00445-3  0.768
2017 Voth GA. A Multiscale Description of Biomolecular Active Matter: The Chemistry Underlying Many Life Processes. Accounts of Chemical Research. 50: 594-598. PMID 28945406 DOI: 10.1021/Acs.Accounts.6B00572  0.363
2017 Elam WA, Cao W, Kang H, Huehn A, Hocky GM, Prochniewicz E, Schramm AC, Negrón K, Garcia J, Bonello TT, Gunning PW, Thomas DD, Voth GA, Sindelar CV, De La Cruz EM. Phosphomimetic S3D-Cofilin Binds But Only Weakly Severs Actin Filaments. The Journal of Biological Chemistry. PMID 28939776 DOI: 10.1074/Jbc.M117.808378  0.78
2017 Carpenter WB, Fournier JA, Biswas R, Voth GA, Tokmakoff A. Delocalization and stretch-bend mixing of the HOH bend in liquid water. The Journal of Chemical Physics. 147: 084503. PMID 28863511 DOI: 10.1063/1.4987153  0.69
2017 Arntsen C, Chen C, Voth GA. Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization. Chemical Physics Letters. 683: 573-578. PMID 28845049 DOI: 10.1016/J.Cplett.2017.04.064  0.417
2017 Hocky GM, Dannenhoffer-Lafage T, Voth GA. Coarse-grained Directed Simulation. Journal of Chemical Theory and Computation. PMID 28800392 DOI: 10.1021/Acs.Jctc.7B00690  0.799
2017 Wagner JW, Dannenhoffer-Lafage T, Jin J, Voth GA. Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions. The Journal of Chemical Physics. 147: 044113. PMID 28764380 DOI: 10.1063/1.4995946  0.319
2017 Davtyan A, Simunovic M, Voth GA. The mesoscopic membrane with proteins (MesM-P) model. The Journal of Chemical Physics. 147: 044101. PMID 28764362 DOI: 10.1063/1.4993514  0.342
2017 Schramm AC, Hocky GM, Voth GA, Blanchoin L, Martiel JL, De La Cruz EM. Actin Filament Strain Promotes Severing and Cofilin Dissociation. Biophysical Journal. 112: 2624-2633. PMID 28636918 DOI: 10.1016/J.Bpj.2017.05.016  0.79
2017 Liang R, Swanson JMJ, Wikström M, Voth GA. Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America. PMID 28536198 DOI: 10.1073/Pnas.1703654114  0.326
2017 Jang S, Voth GA. Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space. The Journal of Chemical Physics. 146: 174106. PMID 28477603 DOI: 10.1063/1.4982053  0.32
2017 Biswas R, Carpenter W, Fournier JA, Voth GA, Tokmakoff A. IR spectral assignments for the hydrated excess proton in liquid water. The Journal of Chemical Physics. 146: 154507. PMID 28433032 DOI: 10.1063/1.4980121  0.689
2017 Sun R, Sode O, Dama JF, Voth GA. Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics. Journal of Chemical Theory and Computation. PMID 28345907 DOI: 10.1021/Acs.Jctc.7B00077  0.798
2017 Christensen JR, Hocky GM, Homa KE, Morganthaler AN, Hitchcock-DeGregori SE, Voth GA, Kovar DR. Competition between Tropomyosin, Fimbrin, and ADF/Cofilin drives their sorting to distinct actin filament networks. Elife. 6. PMID 28282023 DOI: 10.7554/Elife.23152  0.764
2017 White AD, Knight C, Hocky GM, Voth GA. Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data. The Journal of Chemical Physics. 146: 041102. PMID 28147531 DOI: 10.1063/1.4974837  0.808
2017 Dama JF, Jin J, Voth GA. The Theory of Ultra-Coarse-Graining. 3. Coarse-grained Sites with Rapid Local Equilibrium of Internal States. Journal of Chemical Theory and Computation. PMID 28112956 DOI: 10.1021/Acs.Jctc.6B01081  0.347
2017 Madsen JJ, Sinitskiy AV, Li J, Voth GA. Highly Coarse-grained Representations of Transmembrane Proteins. Journal of Chemical Theory and Computation. PMID 28043122 DOI: 10.1021/Acs.Jctc.6B01076  0.752
2017 Christensen JR, Hocky GM, Homa KE, Morganthaler AN, Hitchcock-DeGregori SE, Voth GA, Kovar DR. Author response: Competition between Tropomyosin, Fimbrin, and ADF/Cofilin drives their sorting to distinct actin filament networks Elife. DOI: 10.7554/Elife.23152.024  0.755
2017 Aydin F, Courtemanche N, Pollard TD, Voth GA. The Role of Intermolecular Interactions in the Polymerization of Actin by Formins Biophysical Journal. 112: 560a. DOI: 10.1016/J.Bpj.2016.11.3017  0.366
2017 Hocky GM, Christensen JR, Kovar DR, Voth GA. Modeling the Cooperativity of Tropomyosin Binding to Actin Filaments Biophysical Journal. 112: 431a. DOI: 10.1016/J.Bpj.2016.11.2301  0.776
2017 Bidone TC, Oakes PW, Beckham Y, Gardel ML, Voth GA. Integrin Catch Bond Kinetics Mediate Mechanosensing during Cell Spreading Biophysical Journal. 112: 28a. DOI: 10.1016/J.Bpj.2016.11.189  0.324
2017 Voth GA. Multiscale Simulation of Proteins at the Membrane-Cytoskeleton Interface Biophysical Journal. 112: 15a-16a. DOI: 10.1016/J.Bpj.2016.11.118  0.366
2017 Biswas R, Voth GA. Role of solvation structure in the shuttling of the hydrated excess proton Journal of Chemical Sciences. 129: 1045-1051. DOI: 10.1007/S12039-017-1283-5  0.618
2016 Davtyan A, Voth GA, Andersen HC. Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics. The Journal of Chemical Physics. 145: 224107. PMID 27984910 DOI: 10.1063/1.4971430  0.347
2016 Liang R, Swanson JM, Madsen JJ, Hong M, DeGrado WF, Voth GA. Acid activation mechanism of the influenza A M2 proton channel. Proceedings of the National Academy of Sciences of the United States of America. PMID 27791184 DOI: 10.1073/Pnas.1615471113  0.324
2016 Lee S, Mayes HB, Swanson JM, Voth GA. The Origin of Coupled Chloride and Proton Transport in a Cl-/H+ Antiporter. Journal of the American Chemical Society. PMID 27783900 DOI: 10.1021/Jacs.6B06683  0.302
2016 Biswas R, Carpenter W, Voth GA, Tokmakoff A. Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water. The Journal of Chemical Physics. 145: 154504. PMID 27782492 DOI: 10.1063/1.4964723  0.705
2016 Winkelman JD, Suarez C, Hocky GM, Harker AJ, Morganthaler AN, Christensen JR, Voth GA, Bartles JR, Kovar DR. Fascin- and α-Actinin-Bundled Networks Contain Intrinsic Structural Features that Drive Protein Sorting. Current Biology : Cb. PMID 27666967 DOI: 10.1016/J.Cub.2016.07.080  0.775
2016 Simunovic M, Evergren E, Golushko I, Prévost C, Renard HF, Johannes L, McMahon HT, Lorman V, Voth GA, Bassereau P. How curvature-generating proteins build scaffolds on membrane nanotubes. Proceedings of the National Academy of Sciences of the United States of America. PMID 27655892 DOI: 10.1073/Pnas.1606943113  0.352
2016 Sun R, Dama JF, Tan JS, Rose JP, Voth GA. Transition-Tempered Metadynamics is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes. Journal of Chemical Theory and Computation. PMID 27598403 DOI: 10.1021/Acs.Jctc.6B00206  0.482
2016 Wagner JW, Dama JF, Durumeric AE, Voth GA. On the representability problem and the physical meaning of coarse-grained models. The Journal of Chemical Physics. 145: 044108. PMID 27475349 DOI: 10.1063/1.4959168  0.328
2016 Liang R, Swanson JM, Peng Y, Wikström M, Voth GA. Multiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America. PMID 27339133 DOI: 10.1073/Pnas.1601982113  0.532
2016 Davtyan A, Simunovic M, Voth GA. Multiscale simulations of protein-facilitated membrane remodeling. Journal of Structural Biology. PMID 27327264 DOI: 10.1016/J.Jsb.2016.06.012  0.33
2016 Hocky GM, Baker JL, Bradley MJ, Sinitskiy AV, De La Cruz EM, Voth GA. Cations Stiffen Actin Filaments by Adhering a Key Structural Element to Adjacent Subunits. The Journal of Physical Chemistry. B. PMID 27146246 DOI: 10.1021/Acs.Jpcb.6B02741  0.793
2016 Li Y, Christensen JR, Homa KE, Hocky GM, Fok A, Sees JA, Voth GA, Kovar DR. The F-actin bundler α-actinin Ain1 is tailored for ring assembly and constriction during cytokinesis in fission yeast. Molecular Biology of the Cell. PMID 27075176 DOI: 10.1091/Mbc.E16-01-0010  0.784
2016 Taraphder S, Maupin CM, Swanson JM, Voth GA. Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II. The Journal of Physical Chemistry. B. PMID 27063577 DOI: 10.1021/Acs.Jpcb.6B02166  0.716
2016 Dannenhoffer-Lafage T, White AD, Voth GA. A Direct Method for Incorporating Experimental Data into Multiscale Coarse-grained Models. Journal of Chemical Theory and Computation. PMID 27045328 DOI: 10.1021/Acs.Jctc.6B00043  0.566
2016 Lee S, Swanson JM, Voth GA. Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter. Biophysical Journal. 110: 1334-1345. PMID 27028643 DOI: 10.1016/J.Bpj.2016.02.014  0.353
2016 Jang S, Voth GA. Can quantum transition state theory be defined as an exact t = 0+ limit? The Journal of Chemical Physics. 144: 084110. PMID 26931684 DOI: 10.1063/1.4942482  0.302
2016 Lee S, Liang R, Voth GA, Swanson JM. Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins. Journal of Chemical Theory and Computation. PMID 26734942 DOI: 10.1021/Acs.Jctc.5B01109  0.401
2016 Savage J, Voth GA. Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies Journal of Physical Chemistry C. 120: 3176-3186. DOI: 10.1021/Acs.Jpcc.5B11168  0.383
2016 Hocky GM, Baker JL, Bradley MJ, Sinitskiy AV, De La Cruz EM, Voth GA. Specific Cation Binding Stiffens Actin Filaments by Adhering D-Loops to Adjacent Monomers Biophysical Journal. 110: 125a. DOI: 10.1016/J.Bpj.2015.11.721  0.797
2016 Polley A, Srivastava A, Voth GA. Activation of Integrin: A Multiscale Computational Study Biophysical Journal. 110: 419a. DOI: 10.1016/J.Bpj.2015.11.2264  0.349
2016 Arntsen C, Savage J, Tse YLS, Voth GA. Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics Fuel Cells. DOI: 10.1002/Fuce.201600024  0.359
2015 Chen C, Tse YS, Lindberg GE, Knight C, Voth GA. Hydroxide Solvation and Transport in Anion Exchange Membranes. Journal of the American Chemical Society. PMID 26716727 DOI: 10.1021/Jacs.5B11951  0.344
2015 Voth GA. Introduction:  Coarse-Graining in Molecular Modeling and Simulation. Journal of Chemical Theory and Computation. 2: 463. PMID 26626657 DOI: 10.1021/Ct600124A  0.342
2015 Dama JF, Hocky GM, Sun R, Voth GA. Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction. Journal of Chemical Theory and Computation. PMID 26587809 DOI: 10.1021/Acs.Jctc.5B00907  0.792
2015 Biswas R, Tse YS, Tokmakoff A, Voth GA. Role of Pre-Solvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport. The Journal of Physical Chemistry. B. PMID 26575795 DOI: 10.1021/Acs.Jpcb.5B09466  0.721
2015 White AD, Dama JF, Voth GA. Designing Free Energy Surfaces That Match Experimental Data with Metadynamics. Journal of Chemical Theory and Computation. 11: 2451-60. PMID 26575545 DOI: 10.1021/Acs.Jctc.5B00178  0.555
2015 Wagner JW, Dama JF, Voth GA. Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model Parameters. Journal of Chemical Theory and Computation. 11: 3547-60. PMID 26574440 DOI: 10.1021/Acs.Jctc.5B00180  0.319
2015 Li J, Sode O, Voth GA, Hirata S. A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures. Nature Communications. 6: 8907. PMID 26542341 DOI: 10.1038/Ncomms9907  0.747
2015 Tse YL, Chen C, Lindberg GE, Kumar R, Voth GA. Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air-Water Interface. Journal of the American Chemical Society. 137: 12610-6. PMID 26366480 DOI: 10.1021/Jacs.5B07232  0.369
2015 Sinitskiy AV, Voth GA. A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals. The Journal of Chemical Physics. 143: 094104. PMID 26342356 DOI: 10.1063/1.4929790  0.731
2015 Simunovic M, Voth GA. Membrane tension controls the assembly of curvature-generating proteins. Nature Communications. 6: 7219. PMID 26008710 DOI: 10.1038/Ncomms8219  0.325
2015 Tse YL, Voth GA, Witten TA. Ion mixing, hydration, and transport in aqueous ionic systems. The Journal of Chemical Physics. 142: 184905. PMID 25978912 DOI: 10.1063/1.4921044  0.303
2015 Davtyan A, Dama JF, Voth GA, Andersen HC. Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence. The Journal of Chemical Physics. 142: 154104. PMID 25903863 DOI: 10.1063/1.4917454  0.405
2015 Tse YL, Knight C, Voth GA. An analysis of hydrated proton diffusion in ab initio molecular dynamics. The Journal of Chemical Physics. 142: 014104. PMID 25573550 DOI: 10.1063/1.4905077  0.403
2015 Cao Z, Peng Y, Voth GA. Ion Transport through Ultrathin Electrolyte under Applied Voltages. The Journal of Physical Chemistry. B. 119: 7516-21. PMID 25556845 DOI: 10.1021/Jp511260V  0.455
2015 Baker JL, Courtemanche N, Parton DL, McCullagh M, Pollard TD, Voth GA. Electrostatic interactions between the Bni1p Formin FH2 domain and actin influence actin filament nucleation. Structure (London, England : 1993). 23: 68-79. PMID 25482541 DOI: 10.1016/J.Str.2014.10.014  0.614
2015 Cao Z, Kumar R, Peng Y, Voth GA. Hydrated Proton Structure and Diffusion at Platinum Surfaces Journal of Physical Chemistry C. 119: 14675-14682. DOI: 10.1021/Jp5129244  0.501
2015 Liu S, Savage J, Voth GA. Mesoscale study of proton transport in proton exchange membranes: Role of morphology Journal of Physical Chemistry C. 119: 1753-1762. DOI: 10.1021/Jp511830F  0.317
2015 White AD, Dama JF, Voth GA. Designing Free Energy Surfaces That Match Experimental Data with Metadynamics Journal of Chemical Theory and Computation. 11: 2451-2460. DOI: 10.1021/acs.jctc.5b00178  0.39
2015 Baker JL, Courtemanche N, Parton DL, McCullagh M, Pollard TD, Voth GA. Actin Filament Nucleation is Influenced by Electrostatic Interactions with the Bni1p Formin FH2 Domain Biophysical Journal. 108: 508a. DOI: 10.1016/J.Bpj.2014.11.2782  0.614
2015 Simunovic M, Bassereau P, Voth GA. Membrane Curvature - the Assembler of Proteins Biophysical Journal. 108: 244a. DOI: 10.1016/J.Bpj.2014.11.1352  0.341
2014 Peng Y, Cao Z, Zhou R, Voth GA. Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling. Journal of Chemical Theory and Computation. 10: 3634-40. PMID 26588508 DOI: 10.1021/Ct500447R  0.52
2014 Dama JF, Rotskoff G, Parrinello M, Voth GA. Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation. Journal of Chemical Theory and Computation. 10: 3626-33. PMID 26588507 DOI: 10.1021/Ct500441Q  0.306
2014 White AD, Voth GA. Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data. Journal of Chemical Theory and Computation. 10: 3023-30. PMID 26588273 DOI: 10.1021/Ct500320C  0.567
2014 Davtyan A, Dama JF, Sinitskiy AV, Voth GA. The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation. Journal of Chemical Theory and Computation. 10: 5265-75. PMID 26583210 DOI: 10.1021/Ct500834T  0.756
2014 Grime JM, Voth GA. Highly Scalable and Memory Efficient Ultra-Coarse-Grained Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 10: 423-31. PMID 26579921 DOI: 10.1021/Ct400727Q  0.352
2014 Savage J, Voth GA. Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes. The Journal of Physical Chemistry Letters. 5: 3037-42. PMID 26278256 DOI: 10.1021/Jz5014467  0.345
2014 Sode O, Voth GA. Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase. The Journal of Chemical Physics. 141: 22D527. PMID 25494798 DOI: 10.1063/1.4902236  0.753
2014 Peng Y, Swanson JM, Kang SG, Zhou R, Voth GA. Hydrated Excess Protons Can Create Their Own Water Wires. The Journal of Physical Chemistry. B. PMID 25369445 DOI: 10.1021/Jp5095118  0.537
2014 Srivastava A, Voth GA. Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems. Journal of Chemical Theory and Computation. 10: 4730-4744. PMID 25328498 DOI: 10.1021/Ct500474A  0.345
2014 McCullagh M, Saunders MG, Voth GA. Unraveling the mystery of ATP hydrolysis in actin filaments. Journal of the American Chemical Society. 136: 13053-8. PMID 25181471 DOI: 10.1021/Ja507169F  0.736
2014 Liang R, Swanson JM, Voth GA. Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel. Journal of Chemical Theory and Computation. 10: 451-462. PMID 25104919 DOI: 10.1021/Ct400832R  0.353
2014 Li J, Ziemba BP, Falke JJ, Voth GA. Interactions of protein kinase C-α C1A and C1B domains with membranes: a combined computational and experimental study. Journal of the American Chemical Society. 136: 11757-66. PMID 25075641 DOI: 10.1021/Ja505369R  0.337
2014 Liang R, Li H, Swanson JM, Voth GA. Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel. Proceedings of the National Academy of Sciences of the United States of America. 111: 9396-401. PMID 24979779 DOI: 10.1073/Pnas.1401997111  0.388
2014 Saunders MG, Tempkin J, Weare J, Dinner AR, Roux B, Voth GA. Nucleotide regulation of the structure and dynamics of G-actin. Biophysical Journal. 106: 1710-20. PMID 24739170 DOI: 10.1016/J.Bpj.2014.03.012  0.762
2014 Cao Z, Kumar R, Peng Y, Voth GA. Proton transport under external applied voltage. The Journal of Physical Chemistry. B. 118: 8090-8. PMID 24720738 DOI: 10.1021/Jp501130M  0.505
2014 Bruns CJ, Li J, Frasconi M, Schneebeli ST, Iehl J, Jacquot de Rouville HP, Stupp SI, Voth GA, Stoddart JF. An electrochemically and thermally switchable donor-acceptor [c2]daisy chain rotaxane. Angewandte Chemie (International Ed. in English). 53: 1953-8. PMID 24505012 DOI: 10.1002/Anie.201308498  0.324
2014 Sarode HN, Lindberg GE, Yang Y, Felberg LE, Voth GA, Herring AM. Insights into the transport of aqueous quaternary ammonium cations: a combined experimental and computational study. The Journal of Physical Chemistry. B. 118: 1363-72. PMID 24437699 DOI: 10.1021/Jp4085662  0.346
2014 Jang S, Sinitskiy AV, Voth GA. Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics? Journal of Chemical Physics. 140. DOI: 10.1063/1.4870717  0.747
2014 Savage J, Tse YLS, Voth GA. Proton transport mechanism of perfluorosulfonic acid membranes Journal of Physical Chemistry C. 118: 17436-17445. DOI: 10.1021/Jp504714D  0.341
2014 Tse YLS, Sarode HN, Lindberg GE, Witten TA, Yang Y, Herring AM, Voth GA. Chloride enhances fluoride mobility in anion exchange membrane/polycationic systems Journal of Physical Chemistry C. 118: 845-853. DOI: 10.1021/Jp409728A  0.353
2014 Davtyan A, Dama JF, Sinitskiy AV, Voth GA. The theory of ultra-coarse-graining. 2. Numerical implementation Journal of Chemical Theory and Computation. 10: 5265-5275. DOI: 10.1021/ct500834t  0.693
2014 Peng Y, Cao Z, Zhou R, Voth GA. Path integral coarse-graining replica exchange method for enhanced sampling Journal of Chemical Theory and Computation. 10: 3634-3640. DOI: 10.1021/ct500447r  0.388
2014 White AD, Voth GA. Efficient and minimal method to bias molecular simulations with experimental data Journal of Chemical Theory and Computation. 10: 3023-3030. DOI: 10.1021/ct500320c  0.465
2014 Li J, Jonsson A, Jakobtorweihen S, Shelley MY, Voth GA, Farid R, Shelley JC. Development of an All-Atom/Coarse Grain, Mixed Resolution Model for Proteins and their Environment Biophysical Journal. 106: 608a. DOI: 10.1016/J.Bpj.2013.11.3362  0.349
2014 Srivastava A, Voth GA. Understanding the Role of RNA in Driving the Clustering of HIV Gag Molecules using Coarse-Grained Molecular Dynamics Models Biophysical Journal. 106: 495a. DOI: 10.1016/J.Bpj.2013.11.2768  0.304
2014 Simunovic M, Bassereau P, Voth GA. Reshaping Biological Membranes: From Molecular Interactions to Macroscopic Mechanics Biophysical Journal. 106: 452a-453a. DOI: 10.1016/J.Bpj.2013.11.2564  0.342
2013 Lange AW, Voth GA. Multi-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry Calculations. Journal of Chemical Theory and Computation. 9: 4018-25. PMID 26592397 DOI: 10.1021/Ct400516X  0.396
2013 Cao Z, Dama JF, Lu L, Voth GA. Solvent Free Ionic Solution Models from Multiscale Coarse-Graining. Journal of Chemical Theory and Computation. 9: 172-8. PMID 26589020 DOI: 10.1021/Ct3007277  0.381
2013 Dama JF, Sinitskiy AV, McCullagh M, Weare J, Roux B, Dinner AR, Voth GA. The Theory of Ultra-Coarse-Graining. 1. General Principles. Journal of Chemical Theory and Computation. 9: 2466-80. PMID 26583735 DOI: 10.1021/Ct4000444  0.803
2013 Srivastava A, Voth GA. A Hybrid Approach for Highly Coarse-grained Lipid Bilayer Models. Journal of Chemical Theory and Computation. 9: 750-765. PMID 25100925 DOI: 10.1021/Ct300751H  0.368
2013 Kumar R, Knight C, Voth GA. Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces. Faraday Discussions. 167: 263-78. PMID 24640495 DOI: 10.1039/C3Fd00087G  0.38
2013 Simunovic M, Srivastava A, Voth GA. Linear aggregation of proteins on the membrane as a prelude to membrane remodeling. Proceedings of the National Academy of Sciences of the United States of America. 110: 20396-401. PMID 24284177 DOI: 10.1073/Pnas.1309819110  0.303
2013 Li J, Sode O, Voth GA, Hirata S. A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures. Nature Communications. 4: 2647. PMID 24145659 DOI: 10.1038/Ncomms3647  0.757
2013 Baker JL, Voth GA. Effects of ATP and actin-filament binding on the dynamics of the myosin II S1 domain. Biophysical Journal. 105: 1624-34. PMID 24094403 DOI: 10.1016/J.Bpj.2013.08.023  0.365
2013 Lu L, Dama JF, Voth GA. Fitting coarse-grained distribution functions through an iterative force-matching method. The Journal of Chemical Physics. 139: 121906. PMID 24089718 DOI: 10.1063/1.4811667  0.328
2013 Simunovic M, Mim C, Marlovits TC, Resch G, Unger VM, Voth GA. Protein-mediated transformation of lipid vesicles into tubular networks. Biophysical Journal. 105: 711-9. PMID 23931319 DOI: 10.1016/J.Bpj.2013.06.039  0.329
2013 Chen Y, Aardema J, Kale S, Whichard ZL, Awomolo A, Blanchard E, Chang B, Myers DR, Ju L, Tran R, Reece D, Christensen H, Boukour S, Debili N, Strom TS, ... ... Voth GA, et al. Loss of the F-BAR protein CIP4 reduces platelet production by impairing membrane-cytoskeleton remodeling. Blood. 122: 1695-706. PMID 23881916 DOI: 10.1182/Blood-2013-03-484550  0.682
2013 Xu J, Yamashita T, Agmon N, Voth GA. On the origin of proton mobility suppression in aqueous solutions of amphiphiles. The Journal of Physical Chemistry. B. 117: 15426-35. PMID 23822723 DOI: 10.1021/Jp4051726  0.66
2013 Lai CL, Srivastava A, Pilling C, Chase AR, Falke JJ, Voth GA. Molecular mechanism of membrane binding of the GRP1 PH domain. Journal of Molecular Biology. 425: 3073-90. PMID 23747485 DOI: 10.1016/J.Jmb.2013.05.026  0.532
2013 Li J, Jonsson AL, Beuming T, Shelley JC, Voth GA. Ligand-dependent activation and deactivation of the human adenosine A(2A) receptor. Journal of the American Chemical Society. 135: 8749-59. PMID 23678995 DOI: 10.1021/Ja404391Q  0.318
2013 Choi TH, Liang R, Maupin CM, Voth GA. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions. The Journal of Physical Chemistry. B. 117: 5165-79. PMID 23566052 DOI: 10.1021/Jp400953A  0.71
2013 Grafmüller A, Noya EG, Voth GA. Nucleotide-dependent lateral and longitudinal interactions in microtubules. Journal of Molecular Biology. 425: 2232-46. PMID 23541590 DOI: 10.1016/J.Jmb.2013.03.029  0.357
2013 Guttenberg N, Dama JF, Saunders MG, Voth GA, Weare J, Dinner AR. Minimizing memory as an objective for coarse-graining. The Journal of Chemical Physics. 138: 094111. PMID 23485281 DOI: 10.1063/1.4793313  0.738
2013 McCullagh M, Voth GA. Unraveling the role of the protein environment for [FeFe]-hydrogenase: a new application of coarse-graining. The Journal of Physical Chemistry. B. 117: 4062-71. PMID 23484958 DOI: 10.1021/Jp402441S  0.602
2013 Saunders MG, Voth GA. Coarse-graining methods for computational biology. Annual Review of Biophysics. 42: 73-93. PMID 23451897 DOI: 10.1146/Annurev-Biophys-083012-130348  0.697
2013 Voth GA. New and notable: key new insights into membrane targeting by proteins. Biophysical Journal. 104: 517-9. PMID 23442902 DOI: 10.1016/J.Bpj.2012.12.029  0.307
2013 Cui H, Mim C, Vázquez FX, Lyman E, Unger VM, Voth GA. Understanding the role of amphipathic helices in N-BAR domain driven membrane remodeling. Biophysical Journal. 104: 404-11. PMID 23442862 DOI: 10.1016/J.Bpj.2012.12.006  0.762
2013 Vázquez FX, Unger VM, Voth GA. Autoinhibition of endophilin in solution via interdomain interactions. Biophysical Journal. 104: 396-403. PMID 23442861 DOI: 10.1016/J.Bpj.2012.12.009  0.687
2013 Fan J, Saunders MG, Haddadian EJ, Freed KF, De La Cruz EM, Voth GA. Molecular origins of cofilin-linked changes in actin filament mechanics. Journal of Molecular Biology. 425: 1225-40. PMID 23352932 DOI: 10.1016/J.Jmb.2013.01.020  0.727
2013 Saielli G, Voth GA, Wang Y. Diffusion mechanisms in smectic ionic liquid crystals: Insights from coarse-grained MD simulations Soft Matter. 9: 5716-5725. DOI: 10.1039/C3Sm50375E  0.308
2013 Tse YLS, Herring AM, Kim K, Voth GA. Molecular dynamics simulations of proton transport in 3M and nafion perfluorosulfonic acid membranes Journal of Physical Chemistry C. 117: 8079-8091. DOI: 10.1021/Jp400693G  0.362
2013 Jorn R, Kumar R, Abraham DP, Voth GA. Atomistic modeling of the electrode-electrolyte interface in Li-ion energy storage systems: Electrolyte structuring Journal of Physical Chemistry C. 117: 3747-3761. DOI: 10.1021/Jp3102282  0.758
2013 Dama JF, Sinitskiy AV, McCullagh M, Weare J, Roux B, Dinner AR, Voth GA. The theory of ultra-coarse-graining. 1. General principles Journal of Chemical Theory and Computation. 9: 2466-2480. DOI: 10.1021/ct4000444  0.767
2013 Sinitskiy AV, Voth GA. Coarse-graining of proteins based on elastic network models Chemical Physics. 422: 165-174. DOI: 10.1016/J.Chemphys.2013.01.024  0.751
2013 Voth GA. Multiscale Simulation of Multiprotein Assemblies: The Challenges of Ultra-Coarse-Graining Biophysical Journal. 104: 376a. DOI: 10.1016/J.Bpj.2012.11.2090  0.375
2013 Baker JL, Voth GA. All-Atom Simulation and Coarse-Grained Analysis of the Rigor Actomyosin System Biophysical Journal. 104: 15a. DOI: 10.1016/J.Bpj.2012.11.113  0.351
2012 Yamashita T, Peng Y, Knight C, Voth GA. Computationally Efficient Multiconfigurational Reactive Molecular Dynamics. Journal of Chemical Theory and Computation. 8: 4863-4875. PMID 25100924 DOI: 10.1021/Ct3006437  0.571
2012 Knight C, Lindberg GE, Voth GA. Multiscale reactive molecular dynamics. The Journal of Chemical Physics. 137: 22A525. PMID 23249062 DOI: 10.1063/1.4743958  0.422
2012 Fan J, Saunders MG, Voth GA. Coarse-graining provides insights on the essential nature of heterogeneity in actin filaments. Biophysical Journal. 103: 1334-42. PMID 22995506 DOI: 10.1016/J.Bpj.2012.08.029  0.748
2012 Lai CL, Jao CC, Lyman E, Gallop JL, Peter BJ, McMahon HT, Langen R, Voth GA. Membrane binding and self-association of the epsin N-terminal homology domain. Journal of Molecular Biology. 423: 800-17. PMID 22922484 DOI: 10.1016/J.Jmb.2012.08.010  0.514
2012 Simunovic M, Voth GA. Molecular and thermodynamic insights into the conformational transitions of Hsp90. Biophysical Journal. 103: 284-92. PMID 22853906 DOI: 10.1016/J.Bpj.2012.06.018  0.363
2012 Das A, Lu L, Andersen HC, Voth GA. The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems. The Journal of Chemical Physics. 136: 194115. PMID 22612088 DOI: 10.1063/1.4705420  0.329
2012 Jorn R, Savage J, Voth GA. Proton conduction in exchange membranes across multiple length scales. Accounts of Chemical Research. 45: 2002-10. PMID 22594551 DOI: 10.1021/Ar200323Q  0.769
2012 Bardak F, Xiao D, Hines LG, Son P, Bartsch RA, Quitevis EL, Yang P, Voth GA. Nanostructural organization in acetonitrile/ionic liquid mixtures: molecular dynamics simulations and optical Kerr effect spectroscopy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1687-700. PMID 22528510 DOI: 10.1002/Cphc.201200026  0.313
2012 Saunders MG, Voth GA. Comparison between actin filament models: coarse-graining reveals essential differences. Structure (London, England : 1993). 20: 641-53. PMID 22483111 DOI: 10.1016/J.Str.2012.02.008  0.708
2012 Mim C, Cui H, Gawronski-Salerno JA, Frost A, Lyman E, Voth GA, Unger VM. Structural basis of membrane bending by the N-BAR protein endophilin. Cell. 149: 137-45. PMID 22464326 DOI: 10.1016/J.Cell.2012.01.048  0.629
2012 Sumner I, Voth GA. Proton transport pathways in [NiFe]-hydrogenase. The Journal of Physical Chemistry. B. 116: 2917-26. PMID 22309090 DOI: 10.1021/Jp208512Y  0.65
2012 Saunders MG, Voth GA. Coarse-graining of multiprotein assemblies. Current Opinion in Structural Biology. 22: 144-50. PMID 22277168 DOI: 10.1016/J.Sbi.2012.01.003  0.682
2012 Sinitskiy AV, Saunders MG, Voth GA. Optimal number of coarse-grained sites in different components of large biomolecular complexes. The Journal of Physical Chemistry. B. 116: 8363-74. PMID 22276676 DOI: 10.1021/Jp2108895  0.783
2012 Pfaendtner J, Volkmann N, Hanein D, Dalhaimer P, Pollard TD, Voth GA. Key structural features of the actin filament Arp2/3 complex branch junction revealed by molecular simulation. Journal of Molecular Biology. 416: 148-61. PMID 22206989 DOI: 10.1016/J.Jmb.2011.12.025  0.4
2012 Yamashita T, Voth GA. Insights into the mechanism of proton transport in cytochrome c oxidase. Journal of the American Chemical Society. 134: 1147-52. PMID 22191804 DOI: 10.1021/Ja209176E  0.353
2012 Peng Y, Voth GA. Expanding the view of proton pumping in cytochrome c oxidase through computer simulation. Biochimica Et Biophysica Acta. 1817: 518-25. PMID 22178790 DOI: 10.1016/J.Bbabio.2011.11.017  0.529
2012 Knight C, Voth GA. The curious case of the hydrated proton. Accounts of Chemical Research. 45: 101-9. PMID 21859071 DOI: 10.1021/Ar200140H  0.449
2012 Peng Y, Crosby L, Knight C, Voth GA, Blood P. Extending parallel scalability of LAMMPS and multiscale reactive molecular simulations Acm International Conference Proceeding Series. DOI: 10.1145/2335755.2335833  0.449
2012 Knight C, Voth GA. Coarse-graining away electronic structure: A rigorous route to accurate condensed phase interaction potentials Molecular Physics. 110: 935-944. DOI: 10.1080/00268976.2012.668621  0.358
2012 Feng S, Savage J, Voth GA. Effects of polymer morphology on proton solvation and transport in proton-exchange membranes Journal of Physical Chemistry C. 116: 19104-19116. DOI: 10.1021/Jp304783Z  0.537
2012 Jorn R, Voth GA. Mesoscale simulation of proton transport in proton exchange membranes Journal of Physical Chemistry C. 116: 10476-10489. DOI: 10.1021/Jp300040W  0.757
2012 Petersen MK, Kumar R, White HS, Voth GA. A computationally efficient treatment of polarizable electrochemical cells held at a constant potential Journal of Physical Chemistry C. 116: 4903-4912. DOI: 10.1021/Jp210252G  0.598
2012 Simunovic M, Voth GA. Conformational Transitions of Heat Shock Proteins: The Case of Hsp90 Biophysical Journal. 102: 59a. DOI: 10.1016/J.Bpj.2011.11.354  0.344
2012 Fan J, Feng S, Saunders M, Lu L, Voth G. Models of Heterogenous Actin Filaments Biophysical Journal. 102: 372a. DOI: 10.1016/J.Bpj.2011.11.2035  0.742
2012 Simunovic M, Lyman E, Voth GA. Relating Molecular Interactions with N-BAR Domains to the Mesoscopic Nature of Membrane Remodeling Biophysical Journal. 102: 296a. DOI: 10.1016/J.Bpj.2011.11.1638  0.387
2012 Saunders MG, Voth GA. Coarse-Grained Analysis and Modeling of Nucleotide-Dependent Changes in F-Actin Biophysical Journal. 102: 237a. DOI: 10.1016/J.Bpj.2011.11.1306  0.692
2012 Bardak F, Xiao D, Hines LG, Son P, Bartsch RA, Quitevis EL, Yang P, Voth GA. Cover Picture: Nanostructural Organization in Acetonitrile/Ionic Liquid Mixtures: Molecular Dynamics Simulations and Optical Kerr Effect Spectroscopy (ChemPhysChem 7/2012) Chemphyschem. 13: 1601-1601. DOI: 10.1002/Cphc.201290029  0.328
2011 Xu J, Zhang Y, Voth GA. Infrared Spectrum of the Hydrated Proton in Water. The Journal of Physical Chemistry Letters. 2: 81-6. PMID 26295525 DOI: 10.1021/Jz101536B  0.677
2011 Zhang Y, Voth GA. A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles. Journal of Chemical Theory and Computation. 7: 2277-2283. PMID 25100923 DOI: 10.1021/Ct200100E  0.305
2011 Zhang Y, Voth GA. The coupled proton transport in the ClC-ec1 Cl(-)/H(+) antiporter. Biophysical Journal. 101: L47-9. PMID 22098757 DOI: 10.1016/J.Bpj.2011.10.021  0.352
2011 Zhang Z, Sanbonmatsu KY, Voth GA. Key intermolecular interactions in the E. coli 70S ribosome revealed by coarse-grained analysis. Journal of the American Chemical Society. 133: 16828-38. PMID 21910449 DOI: 10.1021/Ja2028487  0.371
2011 Thorpe IF, Goldenberg DP, Voth GA. Exploration of transferability in multiscale coarse-grained peptide models. The Journal of Physical Chemistry. B. 115: 11911-26. PMID 21905717 DOI: 10.1021/Jp204455G  0.301
2011 Saunders MG, Voth GA. Water molecules in the nucleotide binding cleft of actin: effects on subunit conformation and implications for ATP hydrolysis. Journal of Molecular Biology. 413: 279-91. PMID 21856312 DOI: 10.1016/J.Jmb.2011.07.068  0.675
2011 Lu L, Voth GA. The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials. The Journal of Chemical Physics. 134: 224107. PMID 21682507 DOI: 10.1063/1.3599049  0.347
2011 Feng S, Voth GA. Proton solvation and transport in hydrated nafion. The Journal of Physical Chemistry. B. 115: 5903-12. PMID 21510678 DOI: 10.1021/Jp2002194  0.541
2011 Lyman E, Cui H, Voth GA. Reconstructing protein remodeled membranes in molecular detail from mesoscopic models. Physical Chemistry Chemical Physics : Pccp. 13: 10430-6. PMID 21503332 DOI: 10.1039/C0Cp02978E  0.635
2011 Maupin CM, Castillo N, Taraphder S, Tu C, McKenna R, Silverman DN, Voth GA. Chemical rescue of enzymes: proton transfer in mutants of human carbonic anhydrase II. Journal of the American Chemical Society. 133: 6223-34. PMID 21452838 DOI: 10.1021/Ja1097594  0.686
2011 Grafmüller A, Voth GA. Intrinsic bending of microtubule protofilaments. Structure (London, England : 1993). 19: 409-17. PMID 21397191 DOI: 10.1016/J.Str.2010.12.020  0.36
2011 Cui H, Lyman E, Voth GA. Mechanism of membrane curvature sensing by amphipathic helix containing proteins. Biophysical Journal. 100: 1271-9. PMID 21354400 DOI: 10.1016/J.Bpj.2011.01.036  0.605
2011 Li H, Chen H, Steinbronn C, Wu B, Beitz E, Zeuthen T, Voth GA. Enhancement of proton conductance by mutations of the selectivity filter of aquaporin-1. Journal of Molecular Biology. 407: 607-20. PMID 21277313 DOI: 10.1016/J.Jmb.2011.01.036  0.367
2011 Lindberg GE, Knight C, Jorn R, Dama JF, Voth GA. Multiscale simulation of hydroxide solvation and transport in anion exchange membranes Ecs Transactions. 41: 1785-1793. DOI: 10.1149/1.3635710  0.736
2011 Sarode H, Vandiver MA, Maes AM, Caire B, Horan JL, Yang Y, Li Y, Lindberg GE, Dama JF, Knight C, Jorn R, Lenz ME, Kaspar R, Gu S, Zhang B, ... ... Voth GA, et al. Designing alkaline exchange membranes from scratch Ecs Transactions. 41: 1761-1774. DOI: 10.1149/1.3635708  0.705
2011 Feng S, Voth GA. Correction to “Proton Solvation and Transport in Hydrated Nafion” The Journal of Physical Chemistry B. 115: 10570-10570. DOI: 10.1021/Jp207123X  0.475
2011 Lyman ER, Cui H, Voth GA. Unraveling N-BAR Domain Initiated Membrane Remodeling Biophysical Journal. 100: 639a. DOI: 10.1016/J.Bpj.2010.12.3672  0.607
2011 Cui H, Lyman E, Voth GA. Coarse-Grained Simulations of Membrane Remodeling by Bar Domains Biophysical Journal. 100: 405a. DOI: 10.1016/J.Bpj.2010.12.2404  0.64
2011 Lindberg G, Knight C, Jorn R, Voth GA. Multiscale simulations of proton and hydroxide solvation and transport in polymer electrolyte membranes Acs National Meeting Book of Abstracts.  0.727
2010 Knight C, Maupin CM, Izvekov S, Voth GA. Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton. Journal of Chemical Theory and Computation. 6: 3223-32. PMID 26616784 DOI: 10.1021/Ct1004438  0.746
2010 Zhang Z, Voth GA. Coarse-Grained Representations of Large Biomolecular Complexes from Low-Resolution Structural Data. Journal of Chemical Theory and Computation. 6: 2990-3002. PMID 26616093 DOI: 10.1021/Ct100374A  0.309
2010 Bagchi S, Thorpe DG, Thorpe IF, Voth GA, Fayer MD. Conformational switching between protein substates studied with 2D IR vibrational echo spectroscopy and molecular dynamics simulations. The Journal of Physical Chemistry. B. 114: 17187-93. PMID 21128650 DOI: 10.1021/Jp109203B  0.377
2010 Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vaní?ek J, Zhang W, Schlegel HB, Case DA, Cheatham TE, Miller WH, Voth GA. Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. Journal of Chemical Theory and Computation. 6: 2566-2580. PMID 21116485 DOI: 10.1021/Ct900579K  0.697
2010 Ayton GS, Voth GA. Multiscale computer simulation of the immature HIV-1 virion. Biophysical Journal. 99: 2757-65. PMID 21044572 DOI: 10.1016/J.Bpj.2010.08.018  0.343
2010 Lee HJ, Svahn E, Swanson JM, Lepp H, Voth GA, Brzezinski P, Gennis RB. Intricate role of water in proton transport through cytochrome c oxidase. Journal of the American Chemical Society. 132: 16225-39. PMID 20964330 DOI: 10.1021/Ja107244G  0.335
2010 Lyman E, Cui H, Voth GA. Water under the BAR. Biophysical Journal. 99: 1783-90. PMID 20858422 DOI: 10.1016/J.Bpj.2010.06.074  0.655
2010 Cao Z, Peng Y, Yan T, Li S, Li A, Voth GA. Mechanism of fast proton transport along one-dimensional water chains confined in carbon nanotubes. Journal of the American Chemical Society. 132: 11395-7. PMID 20669967 DOI: 10.1021/Ja1046704  0.533
2010 Lai CL, Landgraf KE, Voth GA, Falke JJ. Membrane docking geometry and target lipid stoichiometry of membrane-bound PKCα C2 domain: a combined molecular dynamics and experimental study. Journal of Molecular Biology. 402: 301-10. PMID 20659476 DOI: 10.1016/J.Jmb.2010.07.037  0.525
2010 Xu J, Izvekov S, Voth GA. Structure and dynamics of concentrated hydrochloric acid solutions. The Journal of Physical Chemistry. B. 114: 9555-62. PMID 20593833 DOI: 10.1021/Jp102516H  0.662
2010 Hills RD, Lu L, Voth GA. Multiscale coarse-graining of the protein energy landscape. Plos Computational Biology. 6: e1000827. PMID 20585614 DOI: 10.1371/Journal.Pcbi.1000827  0.393
2010 Wang Y, Voth GA. Molecular dynamics simulations of polyglutamine aggregation using solvent-free multiscale coarse-grained models. The Journal of Physical Chemistry. B. 114: 8735-43. PMID 20550147 DOI: 10.1021/Jp1007768  0.393
2010 Larini L, Lu L, Voth GA. The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials. The Journal of Chemical Physics. 132: 164107. PMID 20441258 DOI: 10.1063/1.3394863  0.303
2010 Maupin CM, Aradi B, Voth GA. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations. The Journal of Physical Chemistry. B. 114: 6922-31. PMID 20426461 DOI: 10.1021/Jp1010555  0.732
2010 Pfaendtner J, De La Cruz EM, Voth GA. Actin filament remodeling by actin depolymerization factor/cofilin. Proceedings of the National Academy of Sciences of the United States of America. 107: 7299-304. PMID 20368459 DOI: 10.1073/Pnas.0911675107  0.347
2010 Knox CK, Voth GA. Probing selected morphological models of hydrated Nafion using large-scale molecular dynamics simulations. The Journal of Physical Chemistry. B. 114: 3205-18. PMID 20158234 DOI: 10.1021/Jp9112409  0.701
2010 Ayton GS, Lyman E, Voth GA. Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales. Faraday Discussions. 144: 347-57; discussion 4. PMID 20158037 DOI: 10.1039/B901996K  0.365
2010 Krishna V, Ayton GS, Voth GA. Role of protein interactions in defining HIV-1 viral capsid shape and stability: a coarse-grained analysis. Biophysical Journal. 98: 18-26. PMID 20085716 DOI: 10.1016/J.Bpj.2009.09.049  0.346
2010 Paesani F, Voth GA. A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water. The Journal of Chemical Physics. 132: 014105. PMID 20078147 DOI: 10.1063/1.3291212  0.588
2010 Chen H, Voth GA, Agmon N. Kinetics of proton migration in liquid water. The Journal of Physical Chemistry. B. 114: 333-9. PMID 19961199 DOI: 10.1021/Jp908126A  0.332
2010 Pfaendtner J, Lyman E, Pollard TD, Voth GA. Structure and dynamics of the actin filament. Journal of Molecular Biology. 396: 252-63. PMID 19931282 DOI: 10.1016/J.Jmb.2009.11.034  0.373
2010 Yamashita T, Voth GA. Properties of hydrated excess protons near phospholipid bilayers. The Journal of Physical Chemistry. B. 114: 592-603. PMID 19924872 DOI: 10.1021/Jp908768C  0.362
2010 Maupin CM, Voth GA. Proton transport in carbonic anhydrase: Insights from molecular simulation. Biochimica Et Biophysica Acta. 1804: 332-41. PMID 19765680 DOI: 10.1016/J.Bbapap.2009.09.006  0.727
2010 Randa HS, Forrest LR, Voth GA, Sansom MS. Molecular dynamics of synthetic leucine-serine ion channels in a phospholipid membrane. Biophysical Journal. 77: 2400-10. PMID 10545343 DOI: 10.1016/S0006-3495(99)77077-3  0.392
2010 Feng S, Voth GA. Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects Fluid Phase Equilibria. 294: 148-156. DOI: 10.1016/J.Fluid.2010.02.034  0.543
2010 Pfaendtner J, Voth GA. Simulation Reveals Fundamental Behavior of the Actin Filament and Arp2/3 Branch Junction Biophysical Journal. 98: 556a. DOI: 10.1016/J.Bpj.2009.12.3013  0.388
2010 Zhang Y, Voth GA. Free Energy Calculations along Complex Proton Transport Pathways Biophysical Journal. 98: 329a-330a. DOI: 10.1016/J.Bpj.2009.12.1787  0.366
2010 Zhang Z, Voth GA. Systematically Defining Coarse-Grained Representations of Large Biomolecular Complexes Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.1281  0.393
2010 Voth GA. Proton Transport Through Channels: Insights and Surprises from Molecular Simulation Biophysical Journal. 98: 199a. DOI: 10.1016/J.Bpj.2009.12.1060  0.312
2009 Wang Y, Feng S, Voth GA. Transferable Coarse-Grained Models for Ionic Liquids. Journal of Chemical Theory and Computation. 5: 1091-8. PMID 26609619 DOI: 10.1021/Ct800548T  0.54
2009 Sonnenberg JL, Wong KF, Voth GA, Schlegel HB. Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations. Journal of Chemical Theory and Computation. 5: 949-961. PMID 26609604 DOI: 10.1021/Ct800477Y  0.342
2009 Izvekov S, Voth GA. Mixed Resolution Modeling of Interactions in Condensed-Phase Systems. Journal of Chemical Theory and Computation. 5: 3232-44. PMID 26602507 DOI: 10.1021/Ct900414P  0.384
2009 Cui H, Ayton GS, Voth GA. Membrane binding by the endophilin N-BAR domain. Biophysical Journal. 97: 2746-53. PMID 19917228 DOI: 10.1016/J.Bpj.2009.08.043  0.624
2009 Zhang Z, Pfaendtner J, Grafmüller A, Voth GA. Defining coarse-grained representations of large biomolecules and biomolecular complexes from elastic network models. Biophysical Journal. 97: 2327-37. PMID 19843465 DOI: 10.1016/J.Bpj.2009.08.007  0.393
2009 Ayton GS, Lyman E, Krishna V, Swenson RD, Mim C, Unger VM, Voth GA. New insights into BAR domain-induced membrane remodeling. Biophysical Journal. 97: 1616-25. PMID 19751666 DOI: 10.1016/J.Bpj.2009.06.036  0.328
2009 Paesani F, Xantheas SS, Voth GA. Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field. The Journal of Physical Chemistry. B. 113: 13118-30. PMID 19722542 DOI: 10.1021/Jp907648Y  0.609
2009 Maupin CM, Zheng J, Tu C, McKenna R, Silverman DN, Voth GA. Effect of active-site mutation at Asn67 on the proton transfer mechanism of human carbonic anhydrase II. Biochemistry. 48: 7996-8005. PMID 19634894 DOI: 10.1021/Bi901037U  0.701
2009 Pfaendtner J, Branduardi D, Parrinello M, Pollard TD, Voth GA. Nucleotide-dependent conformational states of actin. Proceedings of the National Academy of Sciences of the United States of America. 106: 12723-8. PMID 19620726 DOI: 10.1073/Pnas.0902092106  0.342
2009 Krishna V, Noid WG, Voth GA. The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures. The Journal of Chemical Physics. 131: 024103. PMID 19603966 DOI: 10.1063/1.3167797  0.315
2009 Wang D, Voth GA. Proton transport pathway in the ClC Cl-/H+ antiporter. Biophysical Journal. 97: 121-31. PMID 19580750 DOI: 10.1016/J.Bpj.2009.04.038  0.426
2009 Maupin CM, McKenna R, Silverman DN, Voth GA. Elucidation of the proton transport mechanism in human carbonic anhydrase II. Journal of the American Chemical Society. 131: 7598-608. PMID 19438233 DOI: 10.1021/Ja8091938  0.694
2009 Chen H, Xu J, Voth GA. Unusual hydrophobic interactions in acidic aqueous solutions. The Journal of Physical Chemistry. B. 113: 7291-7. PMID 19405494 DOI: 10.1021/Jp9025909  0.648
2009 Paesani F, Voth GA. The properties of water: insights from quantum simulations. The Journal of Physical Chemistry. B. 113: 5702-19. PMID 19385690 DOI: 10.1021/Jp810590C  0.581
2009 Ayton GS, Voth GA. Systematic multiscale simulation of membrane protein systems. Current Opinion in Structural Biology. 19: 138-44. PMID 19362465 DOI: 10.1016/J.Sbi.2009.03.001  0.339
2009 Xantheas SS, Voth GA. Aqueous solutions and their interfaces. The Journal of Physical Chemistry. B. 113: 3997-9. PMID 19320518 DOI: 10.1021/Jp900202A  0.301
2009 Ayton GS, Voth GA. Hybrid coarse-graining approach for lipid bilayers at large length and time scales. The Journal of Physical Chemistry. B. 113: 4413-24. PMID 19281167 DOI: 10.1021/Jp8087868  0.332
2009 Wang Y, Noid WG, Liu P, Voth GA. Effective force coarse-graining. Physical Chemistry Chemical Physics : Pccp. 11: 2002-15. PMID 19280011 DOI: 10.1039/B819182D  0.346
2009 Chen H, Yan T, Voth GA. A computer simulation model for proton transport in liquid imidazole. The Journal of Physical Chemistry. A. 113: 4507-17. PMID 19275136 DOI: 10.1021/Jp811156R  0.392
2009 Izvekov S, Voth GA. Solvent-free lipid bilayer model using multiscale coarse-graining. The Journal of Physical Chemistry. B. 113: 4443-55. PMID 19267467 DOI: 10.1021/Jp810440C  0.355
2009 Lu L, Voth GA. Systematic coarse-graining of a multicomponent lipid bilayer. The Journal of Physical Chemistry. B. 113: 1501-10. PMID 19138138 DOI: 10.1021/Jp809604K  0.346
2009 Iuchi S, Chen H, Paesani F, Voth GA. Hydrated excess proton at water-hydrophobic interfaces. The Journal of Physical Chemistry. B. 113: 4017-30. PMID 18821788 DOI: 10.1021/Jp805304J  0.598
2009 Cui H, Ayton GS, Voth GA. Endophilin N-BAR Domains-induced Membrane Remodeling Revealed by Molecular Dynamics Simulations Biophysical Journal. 96: 103a. DOI: 10.1016/J.Bpj.2008.12.441  0.624
2009 Lai C, Ayton GS, Voth GA. Molecular Dynamics Simulation of the ENTH Domain on Lipid Bilayer Biophysical Journal. 96: 612a. DOI: 10.1016/J.Bpj.2008.12.3236  0.535
2009 Lyman ER, Ayton GS, Voth GA. Membrane Remodeling By N-bar Domains At All Scales: Theory And Simulation Of The Ensemble Effect Biophysical Journal. 96: 453a. DOI: 10.1016/J.Bpj.2008.12.2328  0.352
2009 Saunders MG, Voth GA. Exploring Protein Conformational Change Using The Double Well Network Model Biophysical Journal. 96: 325a. DOI: 10.1016/J.Bpj.2008.12.1634  0.7
2008 Ceotto M, Ayton GS, Voth GA. Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems. Journal of Chemical Theory and Computation. 4: 560-8. PMID 26620930 DOI: 10.1021/Ct7003275  0.648
2008 Shi Q, Liu P, Voth GA. Coarse-graining in interaction space: an analytical approximation for the effective short-ranged electrostatics. The Journal of Physical Chemistry. B. 112: 16230-7. PMID 19367797 DOI: 10.1021/Jp807205Q  0.569
2008 Liu P, Shi Q, Daumé H, Voth GA. A Bayesian statistics approach to multiscale coarse graining. The Journal of Chemical Physics. 129: 214114. PMID 19063551 DOI: 10.1063/1.3033218  0.573
2008 Liu P, Shi Q, Lyman E, Voth GA. Reconstructing atomistic detail for coarse-grained models with resolution exchange. The Journal of Chemical Physics. 129: 114103. PMID 19044946 DOI: 10.1063/1.2976663  0.591
2008 Paesani F, Voth GA. Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method. The Journal of Chemical Physics. 129: 194113. PMID 19026051 DOI: 10.1063/1.3013365  0.585
2008 Pfaendtner J, Voth GA. Molecular dynamics simulation and coarse-grained analysis of the Arp2/3 complex. Biophysical Journal. 95: 5324-33. PMID 18805923 DOI: 10.1529/Biophysj.108.143313  0.36
2008 Zhang Z, Lu L, Noid WG, Krishna V, Pfaendtner J, Voth GA. A systematic methodology for defining coarse-grained sites in large biomolecules. Biophysical Journal. 95: 5073-83. PMID 18757560 DOI: 10.1529/Biophysj.108.139626  0.382
2008 Maupin CM, Saunders MG, Thorpe IF, McKenna R, Silverman DN, Voth GA. Origins of enhanced proton transport in the Y7F mutant of human carbonic anhydrase II. Journal of the American Chemical Society. 130: 11399-408. PMID 18671353 DOI: 10.1021/Ja802264J  0.791
2008 Lyman E, Pfaendtner J, Voth GA. Systematic multiscale parameterization of heterogeneous elastic network models of proteins. Biophysical Journal. 95: 4183-92. PMID 18658214 DOI: 10.1529/Biophysj.108.139733  0.353
2008 Markovitch O, Chen H, Izvekov S, Paesani F, Voth GA, Agmon N. Special pair dance and partner selection: elementary steps in proton transport in liquid water. The Journal of Physical Chemistry. B. 112: 9456-66. PMID 18630857 DOI: 10.1021/Jp804018Y  0.576
2008 Noid WG, Liu P, Wang Y, Chu JW, Ayton GS, Izvekov S, Andersen HC, Voth GA. The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models. The Journal of Chemical Physics. 128: 244115. PMID 18601325 DOI: 10.1063/1.2938857  0.318
2008 Noid WG, Chu JW, Ayton GS, Krishna V, Izvekov S, Voth GA, Das A, Andersen HC. The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models. The Journal of Chemical Physics. 128: 244114. PMID 18601324 DOI: 10.1063/1.2938860  0.353
2008 Petersen MK, Hatt AJ, Voth GA. Orientational dynamics of water in the nafion polymer electrolyte membrane and its relationship to proton transport. The Journal of Physical Chemistry. B. 112: 7754-61. PMID 18533697 DOI: 10.1021/Jp800221X  0.63
2008 Gebremichael Y, Chu JW, Voth GA. Intrinsic bending and structural rearrangement of tubulin dimer: molecular dynamics simulations and coarse-grained analysis. Biophysical Journal. 95: 2487-99. PMID 18515385 DOI: 10.1529/Biophysj.108.129072  0.38
2008 Blood PD, Swenson RD, Voth GA. Factors influencing local membrane curvature induction by N-BAR domains as revealed by molecular dynamics simulations. Biophysical Journal. 95: 1866-76. PMID 18469070 DOI: 10.1529/Biophysj.107.121160  0.325
2008 Izvekov S, Swanson JM, Voth GA. Coarse-graining in interaction space: a systematic approach for replacing long-range electrostatics with short-range potentials. The Journal of Physical Chemistry. B. 112: 4711-24. PMID 18366209 DOI: 10.1021/Jp710339N  0.341
2008 Jiang W, Yan T, Wang Y, Voth GA. Molecular dynamics simulation of the energetic room-temperature ionic liquid, 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate (HEATN). The Journal of Physical Chemistry. B. 112: 3121-31. PMID 18288833 DOI: 10.1021/Jp710653G  0.359
2008 Wang F, Izvekov S, Voth GA. Unusual "amphiphilic" association of hydrated protons in strong acid solution. Journal of the American Chemical Society. 130: 3120-6. PMID 18275191 DOI: 10.1021/Ja078106I  0.352
2008 Jeon J, Voth GA. Gating of the mechanosensitive channel protein MscL: The interplay of membrane and protein Biophysical Journal. 94: 3497-3511. PMID 18212020 DOI: 10.1529/Biophysj.107.109850  0.33
2008 Mirijanian DT, Voth GA. Unique elastic properties of the spectrin tetramer as revealed by multiscale coarse-grained modeling. Proceedings of the National Academy of Sciences of the United States of America. 105: 1204-8. PMID 18202182 DOI: 10.1073/Pnas.0707500105  0.35
2008 Xu J, Voth GA. Redox-coupled proton pumping in cytochrome c oxidase: further insights from computer simulation. Biochimica Et Biophysica Acta. 1777: 196-201. PMID 18155154 DOI: 10.1016/J.Bbabio.2007.11.008  0.698
2008 Wu Y, Chen H, Wang F, Paesani F, Voth GA. An improved multistate empirical valence bond model for aqueous proton solvation and transport. The Journal of Physical Chemistry. B. 112: 467-82. PMID 17999484 DOI: 10.1021/Jp076658H  0.667
2008 Paesani F, Voth GA. Quantum effects strongly influence the surface premelting of ice Journal of Physical Chemistry C. 112: 324-327. DOI: 10.1021/Jp710640E  0.548
2008 Jiang W, Wang Y, Yan T, Voth GA. A Multiscale Coarse-Graining Study of the Liquid/Vacuum Interface of Room-Temperature Ionic Liquids with Alkyl Substituents of Different Lengths The Journal of Physical Chemistry C. 112: 1132-1139. DOI: 10.1021/Jp077643M  0.319
2008 Ayton GS, Izvekov S, Noid WG, Voth GA. Chapter 7 Multiscale Simulation of Membranes and Membrane Proteins: Connecting Molecular Interactions to Mesoscopic Behavior Current Topics in Membranes. 60: 181-225. DOI: 10.1016/S1063-5823(08)00007-0  0.328
2008 Knox CK, Petersen MK, Voth GA. Molecular dynamics simulations of nanoscale hydrophilic domain structure in hydrated nafion Aiche Annual Meeting, Conference Proceedings.  0.761
2007 Wang Y, Jiang W, Yan T, Voth GA. Understanding ionic liquids through atomistic and coarse-grained molecular dynamics simulations. Accounts of Chemical Research. 40: 1193-9. PMID 17935302 DOI: 10.1021/Ar700160P  0.307
2007 Paramore S, Ayton GS, Voth GA. Transient violations of the second law of thermodynamics in protein unfolding examined using synthetic atomic force microscopy and the fluctuation theorem. The Journal of Chemical Physics. 127: 105105. PMID 17867784 DOI: 10.1063/1.2764487  0.796
2007 Liu P, Izvekov S, Voth GA. Multiscale coarse-graining of monosaccharides. The Journal of Physical Chemistry. B. 111: 11566-75. PMID 17850132 DOI: 10.1021/Jp0721494  0.352
2007 Paesani F, Iuchi S, Voth GA. Quantum effects in liquid water from an ab initio-based polarizable force field. The Journal of Chemical Physics. 127: 074506. PMID 17718619 DOI: 10.1063/1.2759484  0.611
2007 Chu JW, Voth GA. Coarse-grained free energy functions for studying protein conformational changes: a double-well network model. Biophysical Journal. 93: 3860-71. PMID 17704151 DOI: 10.1529/Biophysj.107.112060  0.326
2007 Chen H, Wu Y, Voth GA. Proton transport behavior through the influenza A M2 channel: insights from molecular simulation. Biophysical Journal. 93: 3470-9. PMID 17693473 DOI: 10.1529/Biophysj.107.105742  0.523
2007 Qin Z, Tepper HL, Voth GA. Effect of membrane environment on proton permeation through gramicidin A channels. The Journal of Physical Chemistry. B. 111: 9931-9. PMID 17672487 DOI: 10.1021/Jp0708998  0.342
2007 Swanson JM, Maupin CM, Chen H, Petersen MK, Xu J, Wu Y, Voth GA. Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations. The Journal of Physical Chemistry. B. 111: 4300-14. PMID 17429993 DOI: 10.1021/Jp070104X  0.798
2007 Iuchi S, Izvekov S, Voth GA. Are many-body electronic polarization effects important in liquid water? The Journal of Chemical Physics. 126: 124505. PMID 17411142 DOI: 10.1063/1.2710252  0.33
2007 Zhou J, Thorpe IF, Izvekov S, Voth GA. Coarse-grained peptide modeling using a systematic multiscale approach. Biophysical Journal. 92: 4289-303. PMID 17400700 DOI: 10.1529/Biophysj.106.094425  0.324
2007 Noid WG, Chu JW, Ayton GS, Voth GA. Multiscale coarse-graining and structural correlations: connections to liquid-state theory. The Journal of Physical Chemistry. B. 111: 4116-27. PMID 17394308 DOI: 10.1021/Jp068549T  0.306
2007 Jiang W, Wang Y, Voth GA. Molecular dynamics simulation of nanostructural organization in ionic liquid/water mixtures. The Journal of Physical Chemistry. B. 111: 4812-8. PMID 17388424 DOI: 10.1021/Jp067142L  0.32
2007 Ayton GS, Noid WG, Voth GA. Multiscale modeling of biomolecular systems: in serial and in parallel. Current Opinion in Structural Biology. 17: 192-8. PMID 17383173 DOI: 10.1016/J.Sbi.2007.03.004  0.347
2007 Ayton GS, Blood PD, Voth GA. Membrane remodeling from N-BAR domain interactions: insights from multi-scale simulation. Biophysical Journal. 92: 3595-602. PMID 17325001 DOI: 10.1529/Biophysj.106.101709  0.329
2007 Maupin CM, Voth GA. Preferred orientations of His64 in human carbonic anhydrase II Biochemistry. 46: 2938-2947. PMID 17319695 DOI: 10.1021/Bi062170F  0.692
2007 Fisher SZ, Maupin CM, Budayova-Spano M, Govindasamy L, Tu C, Agbandje-McKenna M, Silverman DN, Voth GA, McKenna R. Atomic crystal and molecular dynamics simulation structures of human carbonic anhydrase II: insights into the proton transfer mechanism. Biochemistry. 46: 2930-7. PMID 17319692 DOI: 10.1021/Bi062066Y  0.702
2007 Xu J, Sharpe MA, Qin L, Ferguson-Miller S, Voth GA. Storage of an excess proton in the hydrogen-bonded network of the d-pathway of cytochrome C oxidase: identification of a protonated water cluster. Journal of the American Chemical Society. 129: 2910-3. PMID 17309257 DOI: 10.1021/Ja067360S  0.661
2007 Paramore S, Ayton GS, Voth GA. Extending the fluctuation theorem to describe reaction coordinates. The Journal of Chemical Physics. 126: 051102. PMID 17302463 DOI: 10.1063/1.2463306  0.793
2007 Liu P, Voth GA. Smart resolution replica exchange: an efficient algorithm for exploring complex energy landscapes. The Journal of Chemical Physics. 126: 045106. PMID 17286516 DOI: 10.1063/1.2408415  0.375
2007 Ayton GS, Voth GA. Multiscale simulation of transmembrane proteins Journal of Structural Biology. 157: 570-578. PMID 17134912 DOI: 10.1016/J.Jsb.2006.10.020  0.334
2007 Mirijanian DT, Chu JW, Ayton GS, Voth GA. Atomistic and coarse-grained analysis of double spectrin repeat units: the molecular origins of flexibility. Journal of Molecular Biology. 365: 523-34. PMID 17070548 DOI: 10.1016/J.Jmb.2006.10.003  0.329
2007 Chen H, Ilan B, Wu Y, Zhu F, Schulten K, Voth GA. Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Biophysical Journal. 92: 46-60. PMID 17056733 DOI: 10.1529/Biophysj.106.091934  0.494
2007 Wu Y, Ilan B, Voth GA. Charge delocalization in proton channels, II: the synthetic LS2 channel and proton selectivity. Biophysical Journal. 92: 61-9. PMID 17056732 DOI: 10.1529/Biophysj.106.091942  0.47
2007 Tepper HL, Voth GA. Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. The Journal of Physical Chemistry. B. 110: 21327-37. PMID 17048962 DOI: 10.1021/Jp064192H  0.379
2007 Ayton GS, Noid WG, Voth GA. Systematic Coarse Graining of Biomolecular and Soft-Matter Systems Mrs Bulletin. 32: 929-934. DOI: 10.1557/Mrs2007.190  0.345
2007 Chu J, Ayton GS, Izvekov S, Voth GA. Emerging methods for multiscale simulation of biomolecular systems Molecular Physics. 105: 167-175. DOI: 10.1080/00268970701256696  0.367
2006 Paesani F, Zhang W, Case DA, Cheatham TE, Voth GA. An accurate and simple quantum model for liquid water. The Journal of Chemical Physics. 125: 184507. PMID 17115765 DOI: 10.1063/1.2386157  0.62
2006 Izvekov S, Voth GA. Modeling real dynamics in the coarse-grained representation of condensed phase systems Journal of Chemical Physics. 125. PMID 17059230 DOI: 10.1063/1.2360580  0.387
2006 Blood PD, Voth GA. Direct observation of Bin/amphiphysin/Rvs (BAR) domain-induced membrane curvature by means of molecular dynamics simulations Proceedings of the National Academy of Sciences of the United States of America. 103: 15068-15072. PMID 17008407 DOI: 10.1073/Pnas.0603917103  0.311
2006 Krishna V, Voth GA. Evaluation of nonlinear quantum time correlation functions within the centroid dynamics formulation. The Journal of Physical Chemistry. B. 110: 18953-7. PMID 16986889 DOI: 10.1021/Jp060073Q  0.324
2006 Petersen MK, Voth GA. Characterization of the solvation and transport of the hydrated proton in the perfluorosulfonic acid membrane nafion. The Journal of Physical Chemistry. B. 110: 18594-600. PMID 16970488 DOI: 10.1021/Jp062719K  0.632
2006 Gebremichael Y, Ayton GS, Voth GA. Mesoscopic modeling of bacterial flagellar microhydrodynamics. Biophysical Journal. 91: 3640-52. PMID 16935949 DOI: 10.1529/Biophysj.106.091314  0.331
2006 Paramore S, Voth GA. Examining the influence of linkers and tertiary structure in the forced unfolding of multiple-repeat spectrin molecules. Biophysical Journal. 91: 3436-45. PMID 16891371 DOI: 10.1529/Biophysj.106.091108  0.796
2006 Shi Q, Izvekov S, Voth GA. Mixed atomistic and coarse-grained molecular dynamics: simulation of a membrane-bound ion channel. The Journal of Physical Chemistry. B. 110: 15045-8. PMID 16884212 DOI: 10.1021/Jp062700H  0.61
2006 Xu J, Voth GA. Free energy profiles for H+ conduction in the D-pathway of Cytochrome c Oxidase: a study of the wild type and N98D mutant enzymes. Biochimica Et Biophysica Acta. 1757: 852-9. PMID 16815239 DOI: 10.1016/J.Bbabio.2006.05.028  0.649
2006 Hone TD, Rossky PJ, Voth GA. A comparative study of imaginary time path integral based methods for quantum dynamics. The Journal of Chemical Physics. 124: 154103. PMID 16674214 DOI: 10.1063/1.2186636  0.805
2006 Petersen MK, Voth GA. Amphiphilic character of the hydrated proton in methanol-water solutions. The Journal of Physical Chemistry. B. 110: 7085-9. PMID 16599467 DOI: 10.1021/Jp060698O  0.622
2006 Chen H, Wu Y, Voth GA. Origins of proton transport behavior from selectivity domain mutations of the aquaporin-1 channel. Biophysical Journal. 90: L73-5. PMID 16581846 DOI: 10.1529/Biophysj.106.084061  0.521
2006 Wang Y, Izvekov S, Yan T, Voth GA. Multiscale coarse-graining of ionic liquids. The Journal of Physical Chemistry. B. 110: 3564-75. PMID 16494412 DOI: 10.1021/Jp0548220  0.371
2006 Voth GA. Computer simulation of proton solvation and transport in aqueous and biomolecular systems Accounts of Chemical Research. 39: 143-150. PMID 16489734 DOI: 10.1021/Ar0402098  0.334
2006 Ayton GS, McWhirter JL, Voth GA. A second generation mesoscopic lipid bilayer model: connections to field-theory descriptions of membranes and nonlocal hydrodynamics. The Journal of Chemical Physics. 124: 64906. PMID 16483243 DOI: 10.1063/1.2165194  0.356
2006 Yan T, Li S, Jiang W, Gao X, Xiang B, Voth GA. Structure of the liquid-vacuum interface of room-temperature ionic liquids: a molecular dynamics study. The Journal of Physical Chemistry. B. 110: 1800-6. PMID 16471748 DOI: 10.1021/Jp055890P  0.327
2006 Wu Y, Tepper HL, Voth GA. Flexible simple point-charge water model with improved liquid-state properties. The Journal of Chemical Physics. 124: 024503. PMID 16422607 DOI: 10.1063/1.2136877  0.515
2006 Burnham CJ, Petersen MK, Day TJ, Iyengar SS, Voth GA. The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature. The Journal of Chemical Physics. 124: 024327. PMID 16422603 DOI: 10.1063/1.2149375  0.675
2006 Maupin CM, Wong KF, Soudackov AV, Kim S, Voth GA. A multistate empirical valence bond description of protonatable amino acids. The Journal of Physical Chemistry. A. 110: 631-9. PMID 16405335 DOI: 10.1021/Jp053596R  0.788
2006 Chu JW, Voth GA. Coarse-grained modeling of the actin filament derived from atomistic-scale simulations. Biophysical Journal. 90: 1572-82. PMID 16361345 DOI: 10.1529/Biophysj.105.073924  0.366
2006 Paramore S, Ayton GS, Mirijanian DT, Voth GA. Extending a spectrin repeat unit. I: linear force-extension response. Biophysical Journal. 90: 92-100. PMID 16227506 DOI: 10.1529/Biophysj.105.066969  0.793
2006 Paramore S, Ayton GS, Voth GA. Extending a spectrin repeat unit. II: rupture behavior. Biophysical Journal. 90: 101-11. PMID 16227505 DOI: 10.1529/Biophysj.105.066977  0.782
2006 Izvekov S, Parrinello M, Burnham CJ, Voth GA. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching. The Journal of Chemical Physics. 120: 10896-913. PMID 15268120 DOI: 10.1063/1.1739396  0.381
2006 Chu J, Izveko S, Voth GA. The multiscale challenge for biomolecular systems: coarse-grained modeling Molecular Simulation. 32: 211-218. DOI: 10.1080/08927020600612221  0.367
2006 Izvekov S, Voth GA. Erratum: “Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited” [J. Chem. Phys. 123, 044505 (2005)] The Journal of Chemical Physics. 124: 039901. DOI: 10.1063/1.2149856  0.392
2006 Izvekov S, Voth GA. Multiscale coarse-graining of mixed phospholipid/cholesterol bilayers Journal of Chemical Theory and Computation. 2: 637-648. DOI: 10.1021/Ct050300C  0.363
2005 Izvekov S, Violi A, Voth GA. Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation. The Journal of Physical Chemistry. B. 109: 17019-24. PMID 16853168 DOI: 10.1021/Jp0530496  0.322
2005 Izvekov S, Voth GA. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method Journal of Physical Chemistry B. 109: 6573-6586. PMID 16851738 DOI: 10.1021/Jp0456685  0.375
2005 Petersen MK, Wang F, Blake NP, Metiu H, Voth GA. Excess proton solvation and delocalization in a hydrophilic pocket of the proton conducting polymer membrane nafion. The Journal of Physical Chemistry. B. 109: 3727-30. PMID 16851417 DOI: 10.1021/Jp044535G  0.656
2005 Izvekov S, Voth GA. A multiscale coarse-graining method for biomolecular systems Journal of Physical Chemistry B. 109: 2469-2473. PMID 16851243 DOI: 10.1021/Jp044629Q  0.353
2005 Blake NP, Petersen MK, Voth GA, Metiu H. Structure of hydrated Na-Nafion polymer membranes. The Journal of Physical Chemistry. B. 109: 24244-53. PMID 16375420 DOI: 10.1021/Jp054687R  0.631
2005 Ka BJ, Voth GA. An efficient and accurate implementation of centroid molecular dynamics using a Gaussian approximation. The Journal of Physical Chemistry. A. 109: 11609-17. PMID 16354054 DOI: 10.1021/Jp053919J  0.749
2005 Izvekov S, Voth GA. Multiscale coarse graining of liquid-state systems Journal of Chemical Physics. 123. PMID 16223273 DOI: 10.1063/1.2038787  0.345
2005 Iyengar SS, Petersen MK, Day TJ, Burnham CJ, Teige VE, Voth GA. The properties of ion-water clusters. I. The protonated 21-water cluster. The Journal of Chemical Physics. 123: 084309. PMID 16164293 DOI: 10.1063/1.2007628  0.698
2005 Chu JW, Voth GA. Allostery of actin filaments: molecular dynamics simulations and coarse-grained analysis. Proceedings of the National Academy of Sciences of the United States of America. 102: 13111-6. PMID 16135566 DOI: 10.1073/Pnas.0503732102  0.353
2005 Wang Y, Voth GA. Unique spatial heterogeneity in ionic liquids. Journal of the American Chemical Society. 127: 12192-3. PMID 16131175 DOI: 10.1021/Ja053796G  0.306
2005 Shi Q, Voth GA. Multi-scale modeling of phase separation in mixed lipid bilayers Biophysical Journal. 89: 2385-2394. PMID 16055548 DOI: 10.1529/Biophysj.105.063784  0.57
2005 Wu Y, Voth GA. A computational study of the closed and open states of the influenza a M2 proton channel. Biophysical Journal. 89: 2402-11. PMID 16040757 DOI: 10.1529/Biophysj.105.066647  0.498
2005 Chang R, Ayton GS, Voth GA. Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations. The Journal of Chemical Physics. 122: 244716. PMID 16035802 DOI: 10.1063/1.1931651  0.325
2005 Xu J, Voth GA. Computer simulation of explicit proton translocation in cytochrome c oxidase: the D-pathway. Proceedings of the National Academy of Sciences of the United States of America. 102: 6795-800. PMID 15857953 DOI: 10.1073/Pnas.0408117102  0.659
2005 Tepper HL, Voth GA. A coarse-grained model for double-helix molecules in solution: spontaneous helix formation and equilibrium properties The Journal of Chemical Physics.. 122: 124906. PMID 15836423 DOI: 10.1063/1.1869417  0.402
2005 Ayton GS, McWhirter JL, McMurtry P, Voth GA. Coupling field theory with continuum mechanics: a simulation of domain formation in giant unilamellar vesicles. Biophysical Journal. 88: 3855-69. PMID 15792968 DOI: 10.1529/Biophysj.105.059436  0.346
2005 Hone TD, Izvekov S, Voth GA. Fast centroid molecular dynamics: a force-matching approach for the predetermination of the effective centroid forces. The Journal of Chemical Physics. 122: 54105. PMID 15740308 DOI: 10.1063/1.1836731  0.811
2005 Tepper HL, Voth GA. Protons may leak through pure lipid bilayers via a concerted mechanism Biophysical Journal. 88: 3095-3108. PMID 15695636 DOI: 10.1529/Biophysj.104.056184  0.362
2005 Lapid H, Agmon N, Petersen MK, Voth GA. A bond-order analysis of the mechanism for hydrated proton mobility in liquid water. The Journal of Chemical Physics. 122: 14506. PMID 15638673 DOI: 10.1063/1.1814973  0.618
2005 Jeon J, Voth GA. The dynamic stress responses to area change in planar lipid bilayer membranes Biophysical Journal. 88: 1104-1119. PMID 15542558 DOI: 10.1529/Biophysj.104.052183  0.313
2005 Wang F, Voth GA. A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems Journal of Chemical Physics. 122. DOI: 10.1063/1.1881092  0.346
2005 Voth GA, Hone TD. Response to "comment on 'A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium'" [J. Chem. Phys. 122, 057101 (2005)] Journal of Chemical Physics. 122. DOI: 10.1063/1.1839868  0.796
2005 Venkatnathan A, Voth GA. Superposition State Molecular Dynamics Journal of Chemical Theory and Computation. 1: 36-40. DOI: 10.1021/Ct0499175  0.36
2005 Iyengar SS, Day TJ, Voth GA. On the amphiphilic behavior of the hydrated proton: an ab initio molecular dynamics study International Journal of Mass Spectrometry. 241: 197-204. DOI: 10.1016/J.Ijms.2004.12.003  0.578
2004 Hone TD, Voth GA. A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium. The Journal of Chemical Physics. 121: 6412-22. PMID 15446940 DOI: 10.1063/1.1780951  0.802
2004 McWhirter JL, Ayton G, Voth GA. Coupling field theory with mesoscopic dynamical simulations of multicomponent lipid bilayers. Biophysical Journal. 87: 3242-63. PMID 15347594 DOI: 10.1529/Biophysj.104.045716  0.364
2004 Ayton GS, Voth GA. Mesoscopic lateral diffusion in lipid bilayers Biophysical Journal. 87: 3299-3311. PMID 15339807 DOI: 10.1529/Biophysj.104.047811  0.335
2004 Ayton GS, Tepper HL, Mirijanian DT, Voth GA. A new perspective on the coarse-grained dynamics of fluids. The Journal of Chemical Physics. 120: 4074-88. PMID 15268574 DOI: 10.1063/1.1644092  0.357
2004 Ilan B, Tajkhorshid E, Schulten K, Voth GA. The mechanism of proton exclusion in aquaporin channels. Proteins. 55: 223-8. PMID 15048815 DOI: 10.1002/Prot.20038  0.317
2004 Violi A, Sarofim AF, Voth GA. KINETIC MONTE CARLO–MOLECULAR DYNAMICS APPROACH TO MODEL SOOT INCEPTION Combustion Science and Technology. 176: 991-1005. DOI: 10.1080/00102200490428594  0.336
2004 Yan T, Burnham CJ, Del Pópolo MG, Voth GA. Molecular Dynamics Simulation of Ionic Liquids:  The Effect of Electronic Polarizability The Journal of Physical Chemistry B. 108: 11877-11881. DOI: 10.1021/Jp047619Y  0.367
2004 Petersen MK, Iyengar SS, Day TJF, Voth GA. The hydrated proton at the water liquid/vapor interface Journal of Physical Chemistry B. 108: 14804-14806. DOI: 10.1021/Jp046716O  0.701
2004 Ka BJ, Voth GA. Combining the semiclassical initial value representation with centroid dynamics Journal of Physical Chemistry B. 108: 6883-6892. DOI: 10.1021/Jp037862H  0.303
2004 Rega N, Iyengar SS, Voth GA, Schlegel HB, Vreven T, Frisch MJ. Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach Journal of Physical Chemistry B. 108: 4210-4220. DOI: 10.1021/Jp0370829  0.579
2004 Popolo MGD, Voth GA. On the Structure and Dynamics of Ionic Liquids Journal of Physical Chemistry B. 108: 1744-1752. DOI: 10.1021/Jp0364699  0.345
2003 Wu Y, Voth GA. Computational studies of proton transport through the M2 channel. Febs Letters. 552: 23-7. PMID 12972147 DOI: 10.1016/S0014-5793(03)00779-8  0.484
2003 Voth GA. The computer simulation of proton transport in biomolecular systems Frontiers in Bioscience. 8. PMID 12957836 DOI: 10.2741/1213  0.357
2003 Wu Y, Voth GA. A computer simulation study of the hydrated proton in a synthetic proton channel. Biophysical Journal. 85: 864-75. PMID 12885634 DOI: 10.1016/S0006-3495(03)74526-3  0.483
2003 Small DW, Matyushov DV, Voth GA. The theory of electron transfer reactions: What may be missing? Journal of the American Chemical Society. 125: 7470-7478. PMID 12797822 DOI: 10.1021/Ja029595J  0.309
2003 Iyengar SS, Burniam CJ, Petersen MK, Voth GA. Modeling condensed-phase chemistry through molecular dynamics simulation Computing in Science and Engineering. 5: 31-35. DOI: 10.1109/Mcise.2003.1208639  0.744
2003 Jeon J, Lefohn AE, Voth GA. An improved Polarflex water model The Journal of Chemical Physics. 118: 7504. DOI: 10.1063/1.1560934  0.348
2003 Iyengar SS, Schlegel HB, Voth GA. Atom-centered density matrix propagation (ADMP): Generalizations using Bohmian mechanics Journal of Physical Chemistry A. 107: 7269-7277. DOI: 10.1021/Jp034633M  0.549
2002 Ayton G, Voth GA. Bridging microscopic and mesoscopic simulations of lipid bilayers Biophysical Journal. 83: 3357-3370. PMID 12496103 DOI: 10.1016/S0006-3495(02)75336-8  0.356
2002 Smondyrev AM, Voth GA. Molecular dynamics simulation of proton transport tnrougn tne influenza A virus M2 channel Biophysical Journal. 83: 1987-1996. PMID 12324417 DOI: 10.1016/S0006-3495(02)73960-X  0.327
2002 Ayton G, Smondyrev AM, Bardenhagen SG, McMurtry P, Voth GA. Interfacing molecular dynamics and macro-scale simulations for lipid bilayer vesicles. Biophysical Journal. 83: 1026-38. PMID 12124284 DOI: 10.1016/S0006-3495(02)75228-4  0.35
2002 Smondyrev AM, Voth GA. Molecular dynamics simulation of proton transport near the surface of a phospholipid membrane Biophysical Journal. 82: 1460-1468. PMID 11867461 DOI: 10.1016/S0006-3495(02)75500-8  0.398
2002 Ayton G, Smondyrev AM, Bardenhagen SG, McMurtry P, Voth GA. Calculating the bulk modulus for a lipid bilayer with nonequilibrium molecular dynamics simulation. Biophysical Journal. 82: 1226-38. PMID 11867440 DOI: 10.1016/S0006-3495(02)75479-9  0.358
2002 Iyengar SS, Schlegel HB, Voth GA, Millam JM, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics Israel Journal of Chemistry. 42: 191-202. DOI: 10.1560/Glw2-8Nvq-4N6T-6C92  0.646
2002 Schlegel HB, Iyengar SS, Li X, Millam JM, Voth GA, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics Journal of Chemical Physics. 117: 8694-8704. DOI: 10.1063/1.1514582  0.652
2002 Gayathri N, Izvekov S, Voth GA. Publisher’s Note: “Ab initio molecular dynamics simulation of the H/InP(100)–water interface” [J. Chem. Phys. 117, 872 (2002)] Journal of Chemical Physics. 117: 7816-7816. DOI: 10.1063/1.1503302  0.354
2002 Day TJF, Soudackov AV, Čuma M, Schmitt UW, Voth GA. A second generation multistate empirical valence bond model for proton transport in aqueous systems The Journal of Chemical Physics. 117: 5839-5849. DOI: 10.1063/1.1497157  0.69
2002 Gayathri N, Izvekov S, Voth GA. Ab initio molecular dynamics simulation of the H/InP(100)–water interface The Journal of Chemical Physics. 117: 872-884. DOI: 10.1063/1.1483070  0.352
2002 Izvekov S, Voth GA. Car-Parrinello molecular dynamics simulation of liquid water: New results Journal of Chemical Physics. 116: 10372-10376. DOI: 10.1063/1.1473659  0.397
2002 Kim J, Schmitt UW, Gruetzmacher JA, Voth GA, Scherer NE. The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis Journal of Chemical Physics. 116: 737-746. DOI: 10.1063/1.1423327  0.328
2002 Liao JL, Voth GA. A centroid molecular dynamics approach for nonadiabatic dynamical processes in condensed phases: The spin-boson case Journal of Physical Chemistry B. 106: 8449-8455. DOI: 10.1021/Jp020978D  0.314
2002 Mirijanian DT, Alexander MH, Voth GA. Path integral molecular dynamics simulation of solid para-hydrogen with an aluminum impurity Chemical Physics Letters. 365: 487-493. DOI: 10.1016/S0009-2614(02)01505-1  0.303
2001 Brewer ML, Schmitt UW, Voth GA. The formation and dynamics of proton wires in channel environments. Biophysical Journal. 80: 1691-702. PMID 11259283 DOI: 10.1016/S0006-3495(01)76140-1  0.323
2001 Ayton GSD, Bardenhagen S, McMurtry P, Sulsky D, Voth GA. Interfacing molecular dynamics with continuum dynamics in computer simulation: Toward an application to biological membranes Ibm Journal of Research and Development. 45: 417-426. DOI: 10.1147/Rd.453.0417  0.41
2001 Izvekov S, Voth GA. Ab initio molecular dynamics simulation of the Ag(111)-water interface Journal of Chemical Physics. 115: 7196-7206. DOI: 10.1063/1.1403438  0.349
2001 Blinov NV, Roy P, Voth GA. Path integral formulation of centroid dynamics for systems obeying Bose–Einstein statistics The Journal of Chemical Physics. 115: 4484-4495. DOI: 10.1063/1.1392355  0.623
2001 Schlegel HB, Millam JM, Iyengar SS, Voth GA, Daniels AD, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Journal of Chemical Physics. 114: 9758-9763. DOI: 10.1063/1.1372182  0.643
2001 Ayton G, Bardenhagen SG, McMurtry P, Sulsky D, Voth GA. Interfacing continuum and molecular dynamics: An application to lipid bilayers The Journal of Chemical Physics. 114: 6913-6924. DOI: 10.1063/1.1356001  0.387
2001 Izvekov S, Mazzolo A, VanOpdorp K, Voth GA. Ab initio molecular dynamics simulation of the Cu(110)–water interface Journal of Chemical Physics. 114: 3248-3257. DOI: 10.1063/1.1342859  0.373
2001 Jang S, Voth GA. Erratum: “A relationship between centroid dynamics and path integral quantum transition state theory” [J. Chem. Phys. 112, 8747 (2000)] The Journal of Chemical Physics. 114: 1944-1944. DOI: 10.1063/1.1336574  0.301
2001 Lefohn AE, Ovchinnikov M, Voth GA. A Multistate Empirical Valence Bond Approach to a Polarizable and Flexible Water Model† The Journal of Physical Chemistry B. 105: 6628-6637. DOI: 10.1021/Jp010103J  0.355
2001 Čuma M, Schmitt UW, Voth GA. A Multi-State Empirical Valence Bond Model for Weak Acid Dissociation in Aqueous Solution† The Journal of Physical Chemistry A. 105: 2814-2823. DOI: 10.1021/Jp0038207  0.362
2000 Henderson T, McMurtry P, Smith P, Voth G, Wight C, Pershing D. Simulating accidental fires and explosions Computing in Science & Engineering. 2: 64-76. DOI: 10.1109/5992.825750  0.306
2000 Reichman DR, Roy P, Jang S, Voth GA. A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators Journal of Chemical Physics. 113: 919-929. DOI: 10.1063/1.481872  0.738
2000 Jang S, Voth GA. A relationship between centroid dynamics and path integral quantum transition state theory The Journal of Chemical Physics. 112: 8747-8757. DOI: 10.1063/1.481490  0.337
2000 Reichman DR, Voth GA. Self-consistent harmonic theory of solvation in glassy systems: Classical solvation The Journal of Chemical Physics. 112: 3267-3279. DOI: 10.1063/1.480910  0.657
2000 Krumrine JR, Jang S, Alexander MH, Voth GA. Quantum molecular dynamics and spectral simulation of a boron impurity in solid para-hydrogen Journal of Chemical Physics. 113: 9079-9089. DOI: 10.1063/1.1318225  0.329
2000 Schenter GK, Garrett BC, Voth GA. The quantum vibrational dynamics of Cl−(H2O)n clusters Journal of Chemical Physics. 113: 5171-5178. DOI: 10.1063/1.1290132  0.573
2000 Matyushov DV, Voth GA. Modeling the free energy surfaces of electron transfer in condensed phases Journal of Chemical Physics. 113: 5413-5423. DOI: 10.1063/1.1289886  0.305
2000 Lewis JP, Sewell TD, Evans RB, Voth GA. 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. DOI: 10.1021/Jp9926037  0.318
2000 Čuma M, Schmitt UW, Voth GA. A multi-state empirical valence bond model for acid–base chemistry in aqueous solution Chemical Physics. 258: 187-199. DOI: 10.1016/S0301-0104(00)00071-9  0.369
2000 Schmitt UW, Voth GA. The isotope substitution effect on the hydrated proton Chemical Physics Letters. 329: 36-41. DOI: 10.1016/S0009-2614(00)00995-7  0.376
1999 Schmitt UW, Voth GA. The computer simulation of proton transport in water The Journal of Chemical Physics. 111: 9361-9381. DOI: 10.1063/1.480032  0.408
1999 Roy P, Jang S, Voth GA. Feynman path centroid dynamics for Fermi–Dirac statistics The Journal of Chemical Physics. 111: 5303-5305. DOI: 10.1063/1.479789  0.627
1999 Matyushov DV, Voth GA. A perturbation theory for solvation thermodynamics: Dipolar-quadrupolar liquids Journal of Chemical Physics. 111: 3630-3638. DOI: 10.1063/1.479643  0.346
1999 Schwieters CD, Voth GA. Extension of path integral quantum transition state theory to the case of nonadiabatic activated dynamics The Journal of Chemical Physics. 111: 2869-2877. DOI: 10.1063/1.479569  0.333
1999 Jang S, Voth GA. 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. DOI: 10.1063/1.479515  0.329
1999 Jang S, Voth GA. Path integral centroid variables and the formulation of their exact real time dynamics The Journal of Chemical Physics. 111: 2357-2370. DOI: 10.1063/1.479514  0.337
1999 Roy P, Voth GA. On the Feynman path centroid density for Bose-Einstein and Fermi-Dirac statistics Journal of Chemical Physics. 110: 3647-3652. DOI: 10.1063/1.478254  0.581
1999 Jang S, Voth GA. Response to “Comment on ‘Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics’ ” [J. Chem. Phys. 110, 3623 (1999)] The Journal of Chemical Physics. 110: 3626-3628. DOI: 10.1063/1.478232  0.304
1999 Jang S, Pak Y, Voth GA. Quantum Dynamical Simulation of the Energy Relaxation Rate of the CN- Ion in Water Journal of Physical Chemistry A. 103: 10289-10293. DOI: 10.1021/Jp9925177  0.383
1999 Jang S, Schwieters CD, Voth GA. A Modification of Path Integral Quantum Transition State Theory for Asymmetric and Metastable Potentials The Journal of Physical Chemistry A. 103: 9527-9538. DOI: 10.1021/Jp992190+  0.314
1999 Jang S, Jang S, Voth GA. Quantum Molecular Dynamics Simulations of Low-Temperature High Energy Density Matter: Solid p-H2/Li and p-H2/B Journal of Physical Chemistry A. 103: 9512-9520. DOI: 10.1021/Jp992098D  0.369
1999 Ungar LW, Newton MD, Voth GA. Classical and Quantum Simulation of Electron Transfer Through a Polypeptide The Journal of Physical Chemistry B. 103: 7367-7382. DOI: 10.1021/Jp991057E  0.372
1999 Calhoun A, Koper MTM, Voth GA. Electrochemical Bond-Breaking Reactions:  A Comparison of Large Scale Simulation Results with Analytical Theory The Journal of Physical Chemistry B. 103: 3442-3448. DOI: 10.1021/Jp984696I  0.378
1999 Pak Y, Voth GA. Reactive Flux Calculations of Methyl Vinyl Ketone Reacting with Cyclopentadiene in Water The Journal of Physical Chemistry A. 103: 925-931. DOI: 10.1021/Jp983785S  0.336
1999 Calhoun A, Koper MT, Voth GA. Large-scale computer simulation of an electrochemical bond-breaking reaction Chemical Physics Letters. 305: 94-100. DOI: 10.1016/S0009-2614(99)00353-X  0.375
1999 Pavese M, Berard DR, Voth GA. Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations Chemical Physics Letters. 300: 93-98. DOI: 10.1016/S0009-2614(98)01326-8  0.407
1999 Schmitt UW, Voth GA. Quantum Properties of the Excess Proton in Liquid Water Israel Journal of Chemistry. 39: 483-492. DOI: 10.1002/Ijch.199900053  0.379
1998 Lu D, Voth GA. Molecular dynamics simulations of human carbonic anhydrase II: Insight into experimental results and the role of solvation Proteins: Structure, Function and Genetics. 33: 119-134. PMID 9741850 DOI: 10.1002/(Sici)1097-0134(19981001)33:1<119::Aid-Prot11>3.0.Co;2-O  0.374
1998 Calhoun A, Voth GA. The computer simulation of correlated electron transfer across the electrode/electrolyte interface involving multiple redox species Journal of Chemical Physics. 109: 4569-4575. DOI: 10.1063/1.477061  0.316
1998 Cao J, Voth GA. Erratum: “A unified framework for quantum activated rate processes. II. The nonadiabatic limit” [J. Chem. Phys. 106, 1769 (1997)] The Journal of Chemical Physics. 109: 2043-2043. DOI: 10.1063/1.476782  0.517
1998 Jang S, Voth GA. Lithium impurity recombination in solid para-hydrogen: A path integral quantum transition state theory study The Journal of Chemical Physics. 108: 4098-4106. DOI: 10.1063/1.475807  0.355
1998 Schmitt UW, Voth GA. Multistate Empirical Valence Bond Model for Proton Transport in Water The Journal of Physical Chemistry B. 102: 5547-5551. DOI: 10.1021/Jp9818131  0.396
1998 Lu D, Voth GA. Proton transfer in the enzyme carbonic anhydrase: An ab initio study Journal of the American Chemical Society. 120: 4006-4014. DOI: 10.1021/Ja973397O  0.321
1998 Hernandez R, Voth GA. Quantum time correlation functions and classical coherence Chemical Physics. 233: 243-255. DOI: 10.1016/S0301-0104(98)00027-5  0.611
1998 Calhoun A, Voth GA. Computer simulation of electron transfer processes across the electrode|electrolyte interface: a treatment of solvent and electrode polarizability Journal of Electroanalytical Chemistry. 450: 253-264. DOI: 10.1016/S0022-0728(97)00644-X  0.334
1997 Sagnella DE, Voth GA. Structure and dynamics of hydronium in the ion channel gramicidin A. Biophysical Journal. 70: 2043-51. PMID 9172729 DOI: 10.1016/S0006-3495(96)79773-4  0.309
1997 Ungar LW, Scherer NF, Voth GA. Classical molecular dynamics simulation of the photoinduced electron transfer dynamics of plastocyanin. Biophysical Journal. 72: 5-17. PMID 8994588 DOI: 10.1016/S0006-3495(97)78642-9  0.369
1997 Jang S, Voth GA. Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics The Journal of Chemical Physics. 107: 9514-9526. DOI: 10.1063/1.475247  0.3
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. DOI: 10.1063/1.474980  0.38
1997 Cao J, Voth GA. A unified framework for quantum activated rate processes. II. The nonadiabatic limit Journal of Chemical Physics. 106: 1769-1779. DOI: 10.1063/1.474123  0.552
1997 Ursenbach CP, Calhoun A, Voth GA. A first-principles simulation of the semiconductor/water interface The Journal of Chemical Physics. 106: 2811-2818. DOI: 10.1063/1.473794  0.39
1997 Lobaugh J, Voth GA. A quantum model for water: Equilibrium and dynamical properties The Journal of Chemical Physics. 106: 2400-2410. DOI: 10.1063/1.473151  0.412
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. DOI: 10.1021/Jp970036M  0.342
1997 Murphy MJ, Voth GA, Bug ALR. Classical And Quantum Transition State Theory For The Diffusion Of Helium In Silica Sodalite Journal of Physical Chemistry B. 101: 491-503. DOI: 10.1021/Jp9620678  0.3
1996 Cao J, Voth GA. A unified framework for quantum activated rate processes. I. General theory Journal of Chemical Physics. 105: 6856-6870. DOI: 10.1063/1.471980  0.541
1996 Cao J, Ungar LW, Voth GA. A novel method for simulating quantum dissipative systems The Journal of Chemical Physics. 104: 4189-4197. DOI: 10.1063/1.471230  0.561
1996 Lobaugh J, Voth GA. The quantum dynamics of an excess proton in water The Journal of Chemical Physics. 104: 2056-2069. DOI: 10.1063/1.470962  0.369
1996 Cao J, Voth GA. Semiclassical approximations to quantum dynamical time correlation functions The Journal of Chemical Physics. 104: 273-285. DOI: 10.1063/1.470898  0.561
1996 Calhoun A, Voth GA. Electron Transfer Across the Electrode/Electrolyte Interface:  Influence of Redox Ion Mobility and Counterions The Journal of Physical Chemistry. 100: 10746-10753. DOI: 10.1021/Jp960603Q  0.311
1996 Calhoun A, Pavese M, Voth GA. Hyper-parallel algorithms for centroid molecular dynamics: application to liquid para-hydrogen Chemical Physics Letters. 262: 415-420. DOI: 10.1016/0009-2614(96)01109-8  0.336
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