Gregory A Voth

发表

Local conformational dynamics regulating transport properties of a Cl−/H+ antiporter

Zhi Wang, Jessica M J Swanson, Gregory A Voth, 2020, J. Comput. Chem..

Multiscale modeling of biomolecular systems: in serial and in parallel.

Gregory A Voth, Gary S Ayton, Will G Noid, 2007, Current opinion in structural biology.

Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining.

Gregory A Voth, Lanyuan Lu, Sergei Izvekov, 2010, Journal of chemical theory and computation.

Well-tempered metadynamics converges asymptotically.

Michele Parrinello, Gregory A Voth, James F Dama, 2014, Physical review letters.

Editorial overview: COSB biophysical and computational methods.

Gregory A Voth, Mark Yeager, G. Voth, 2018, Current opinion in structural biology.

Multiscale model of integrin adhesion assembly

Gregory A Voth, Tamara C Bidone, Austin V Skeeters, 2019, bioRxiv.

Designing free energy surfaces that match experimental data with metadynamics.

Gregory A Voth, Andrew D White, James F Dama, 2015, Journal of chemical theory and computation.

Coarse-Grained Directed Simulation.

Gregory A Voth, Glen M Hocky, Thomas Dannenhoffer-Lafage, 2017, Journal of chemical theory and computation.

Coarse-Grained Representations of Large Biomolecular Complexes from Low-Resolution Structural Data.

Gregory A Voth, Zhiyong Zhang, G. Voth, 2010, Journal of chemical theory and computation.

Introduction: Coarse-Graining in Molecular Modeling and Simulation.

Gregory A Voth, 2006, Journal of chemical theory and computation.

The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation.

Gregory A Voth, Anton V. Sinitskiy, James F Dama, 2014, Journal of chemical theory and computation.

Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data.

Gregory A Voth, Andrew D White, G. Voth, 2014, Journal of chemical theory and computation.

The Theory of Ultra-Coarse-Graining. 1. General Principles.

Benoît Roux, Jonathan Weare, Gregory A Voth, 2013, Journal of chemical theory and computation.

Highly Scalable and Memory Efficient Ultra-Coarse-Grained Molecular Dynamics Simulations.

Gregory A Voth, John M A Grime, G. Voth, 2014, Journal of chemical theory and computation.

Temperature and Phase Transferable Bottom-up Coarse-Grained Models.

Gregory A Voth, Jaehyeok Jin, Alvin Yu, 2020, Journal of chemical theory and computation.

The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials.

Gregory A Voth, Lanyuan Lu, Luca Larini, 2010, The Journal of chemical physics.

Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites

Gregory A Voth, Thomas Dannenhoffer-Lafage, Jesper J Madsen, 2019, Journal of chemical theory and computation.

A Direct Method for Incorporating Experimental Data into Multiscale Coarse-Grained Models.

Gregory A Voth, Andrew D White, Thomas Dannenhoffer-Lafage, 2016, Journal of chemical theory and computation.

A multiscale coarse-grained model of the SARS-CoV-2 virion

Rommie E. Amaro, Gregory A Voth, Lorenzo Casalino, 2020, bioRxiv.

Minimizing memory as an objective for coarse-graining.

Jonathan Weare, Gregory A Voth, Nicholas Guttenberg, 2013, The Journal of chemical physics.

Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining.

Gregory A Voth, Jaehyeok Jin, Yining Han, 2021, The Journal of chemical physics.

Interfacing molecular dynamics and macro-scale simulations for lipid bilayer vesicles.

Gregory A Voth, Alexander M Smondyrev, G. Voth, 2002, Biophysical journal.

An improved multistate empirical valence bond model for aqueous proton solvation and transport.

Gregory A Voth, Yujie Wu, Feng Wang, 2008, The journal of physical chemistry. B.

Membrane remodeling from N-BAR domain interactions: insights from multi-scale simulation.

Gregory A Voth, Gary S Ayton, Philip D. Blood, 2007, Biophysical journal.

Multi-scale modeling of phase separation in mixed lipid bilayers.

Gregory A Voth, Qiang Shi, Qiang Shi, 2005, Biophysical journal.

Multiscale coarse-graining of monosaccharides.

Gregory A Voth, Sergei Izvekov, Pu Liu, 2007, The journal of physical chemistry. B.

Reconstructing protein remodeled membranes in molecular detail from mesoscopic models.

Gregory A Voth, Edward Lyman, G. Voth, 2011, Physical chemistry chemical physics : PCCP.

Computer simulation of proton solvation and transport in aqueous and biomolecular systems.

Gregory A Voth, G. Voth, 2006, Accounts of chemical research.

Fast centroid molecular dynamics: a force-matching approach for the predetermination of the effective centroid forces.

Gregory A Voth, Sergei Izvekov, G. Voth, 2005, The Journal of chemical physics.

Insights into the Cooperative Nature of ATP Hydrolysis in Actin Filaments.

Gregory A Voth, Glen M Hocky, Aram Davtyan, 2018, Biophysical journal.

Coarse-grained simulation reveals key features of HIV-1 capsid self-assembly

Gregory A Voth, James F Dama, Mark Yeager, 2016, Nature Communications.

Coarse-grained modeling of the self-association of therapeutic monoclonal antibodies.

Gregory A Voth, Tim J Kamerzell, Steven J Shire, 2012, The journal of physical chemistry. B.

Allostery of actin filaments: molecular dynamics simulations and coarse-grained analysis.

Gregory A Voth, Jhih-Wei Chu, G. Voth, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Coarse-grained modeling of the actin filament derived from atomistic-scale simulations.

Gregory A Voth, Jhih-Wei Chu, G. Voth, 2006, Biophysical journal.

Multiscale reactive molecular dynamics.

Gregory A Voth, G. Voth, Christopher Knight, 2012, The Journal of chemical physics.

Coarse-graining of multiprotein assemblies.

Gregory A Voth, Marissa G. Saunders, Marissa G Saunders, 2012, Current opinion in structural biology.

An accurate and simple quantum model for liquid water.

Wei Zhang, Gregory A Voth, Francesco Paesani, 2006, The Journal of chemical physics.

Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations.

Jessica M J Swanson, Gregory A Voth, C Mark Maupin, 2007, The journal of physical chemistry. B.

Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited.

Gregory A Voth, Sergei Izvekov, G. Voth, 2005, The Journal of chemical physics.

Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter.

Jessica M J Swanson, Gregory A Voth, G. Voth, 2016, Biophysical journal.

Transition-Tempered Metadynamics Is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes.

Gregory A Voth, James F Dama, John P. Rose, 2016, Journal of chemical theory and computation.

The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures.

Gregory A Voth, G. Voth, W. Noid, 2009, The Journal of chemical physics.

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage.

Klaus Schulten, Gregory A Voth, Yujie Wu, 2007, Biophysical journal.

The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials.

Gregory A Voth, Lanyuan Lu, G. Voth, 2011, The Journal of chemical physics.

Coupling field theory with mesoscopic dynamical simulations of multicomponent lipid bilayers.

Gregory A Voth, G. Voth, J. McWhirter, 2004, Biophysical journal.

A multiscale coarse-graining method for biomolecular systems.

Gregory A Voth, Sergei Izvekov, G. Voth, 2005, The journal of physical chemistry. B.

Reconstructing atomistic detail for coarse-grained models with resolution exchange.

Gregory A Voth, Qiang Shi, Pu Liu, 2008, The Journal of chemical physics.

The dynamic stress responses to area change in planar lipid bilayer membranes.

Gregory A Voth, Jonggu Jeon, G. Voth, 2005, Biophysical journal.

Protein-mediated transformation of lipid vesicles into tubular networks.

Gregory A Voth, Vinzenz M Unger, G. Voth, 2013, Biophysical journal.

Solvent-free lipid bilayer model using multiscale coarse-graining.

Gregory A Voth, Sergei Izvekov, G. Voth, 2009, The journal of physical chemistry. B.

Coarse-graining provides insights on the essential nature of heterogeneity in actin filaments.

Gregory A Voth, Marissa G. Saunders, Marissa G Saunders, 2012, Biophysical journal.

A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles.

Gregory A Voth, G. Voth, Yong Zhang, 2011, Journal of chemical theory and computation.

A coarse-grained model for double-helix molecules in solution: spontaneous helix formation and equilibrium properties.

Gregory A Voth, G. Voth, H. Tepper, 2005, The Journal of chemical physics.

Multiscale simulation of transmembrane proteins.

Gregory A Voth, Gary S Ayton, G. Voth, 2007, Journal of structural biology.

Multiscale coarse-graining and structural correlations: connections to liquid-state theory.

Gregory A Voth, Gary S Ayton, W G Noid, 2007, The journal of physical chemistry. B.

Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence.

Gregory A Voth, Hans C Andersen, James F Dama, 2015, The Journal of chemical physics.

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton.

Gregory A Voth, C Mark Maupin, Sergei Izvekov, 2010, Journal of chemical theory and computation.

Exploration of transferability in multiscale coarse-grained peptide models.

Gregory A Voth, Ian F. Thorpe, G. Voth, 2011, The journal of physical chemistry. B.

Enhancement of proton conductance by mutations of the selectivity filter of aquaporin-1.

Gregory A Voth, Binghua Wu, Eric Beitz, 2011, Journal of molecular biology.

Detection of single microtubules in living cells: particle transport can occur in both directions along the same microtubule

Helmut Grubmüller, Gregory A Voth, Reinhard Lipowsky, 1984, The Journal of cell biology.

Multiscale simulations of protein-facilitated membrane remodeling.

Gregory A Voth, Aram Davtyan, G. Voth, 2016, Journal of structural biology.

Smart resolution replica exchange: an efficient algorithm for exploring complex energy landscapes.

Gregory A Voth, Pu Liu, Pu Liu, 2007, The Journal of chemical physics.

Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations.

Gregory A Voth, Gary S Ayton, G. Voth, 2005, The Journal of chemical physics.

The curious case of the hydrated proton.

Gregory A Voth, G. Voth, Christopher Knight, 2012, Accounts of chemical research.

Water molecules in the nucleotide binding cleft of actin: effects on subunit conformation and implications for ATP hydrolysis.

Gregory A Voth, Marissa G Saunders, 2011, Journal of molecular biology.

The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems.

Gregory A Voth, Lanyuan Lu, Avisek Das, 2012, The Journal of chemical physics.

Coarse-grained peptide modeling using a systematic multiscale approach.

Gregory A Voth, Ian F. Thorpe, G. Voth, 2007, Biophysical journal.

Advances in coarse-grained modeling of macromolecular complexes.

Gregory A Voth, G. Voth, A. Pak, 2018, Current opinion in structural biology.

Mesoscopic lateral diffusion in lipid bilayers.

Gregory A Voth, Gary S Ayton, G. Voth, 2004, Biophysical journal.

Are many-body electronic polarization effects important in liquid water?

Gregory A Voth, Sergei Izvekov, Satoru Iuchi, 2007, The Journal of chemical physics.

Multiscale coarse-graining of ionic liquids.

Gregory A Voth, Sergei Izvekov, G. Voth, 2006, The journal of physical chemistry. B.

Multiconfigurational Coarse-Grained Molecular Dynamics

Gregory A Voth, Thomas Dannenhoffer-Lafage, G. Voth, 2019, Journal of chemical theory and computation.

Infrared Spectrum of the Hydrated Proton in Water.

Gregory A Voth, G. Voth, Jianqing Xu, 2011, The journal of physical chemistry letters.

Coupling field theory with continuum mechanics: a simulation of domain formation in giant unilamellar vesicles.

Gregory A Voth, Gary S Ayton, G. Voth, 2005, Biophysical journal.

Water under the BAR.

Gregory A Voth, Edward Lyman, Haosheng Cui, 2010, Biophysical journal.

Mixed Resolution Modeling of Interactions in Condensed-Phase Systems.

Gregory A Voth, Sergei Izvekov, G. Voth, 2009, Journal of chemical theory and computation.

Proton transport behavior through the influenza A M2 channel: insights from molecular simulation.

Gregory A Voth, Yujie Wu, G. Voth, 2007, Biophysical journal.

Peptide folding using multiscale coarse-grained models.

Gregory A Voth, Ian F. Thorpe, G. Voth, 2008, The journal of physical chemistry. B.

Transferable Coarse-Grained Models for Ionic Liquids.

Gregory A Voth, G. Voth, Yanting Wang, 2009, Journal of chemical theory and computation.

Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel

Jessica M J Swanson, Gregory A Voth, Hui Li, 2014, Proceedings of the National Academy of Sciences.

Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes.

Gregory A Voth, G. Voth, J. Savage, 2014, The journal of physical chemistry letters.

A multistate empirical valence bond description of protonatable amino acids.

Gregory A Voth, C Mark Maupin, G. Voth, 2006, The journal of physical chemistry. A.

Chemical rescue of enzymes: proton transfer in mutants of human carbonic anhydrase II.

Gregory A Voth, C Mark Maupin, Norberto Castillo, 2011, Journal of the American Chemical Society.

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models.

Gregory A Voth, Gary S Ayton, Sergei Izvekov, 2008, The Journal of chemical physics.

Comparison between actin filament models: coarse-graining reveals essential differences.

Gregory A Voth, Marissa G. Saunders, Marissa G Saunders, 2012, Structure.

Linear aggregation of proteins on the membrane as a prelude to membrane remodeling

Anand Srivastava, Gregory A Voth, G. Voth, 2013, Proceedings of the National Academy of Sciences.

Special pair dance and partner selection: elementary steps in proton transport in liquid water.

Gregory A Voth, Noam Agmon, Sergei Izvekov, 2008, The journal of physical chemistry. B.

Systematic multiscale parameterization of heterogeneous elastic network models of proteins.

Jim Pfaendtner, Gregory A Voth, Edward Lyman, 2008, Biophysical journal.

Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions.

Gregory A Voth, C Mark Maupin, Tae Hoon Choi, 2013, The journal of physical chemistry. B.

A bond-order analysis of the mechanism for hydrated proton mobility in liquid water.

Hadas Lapid, Gregory A Voth, Noam Agmon, 2005, The Journal of chemical physics.

Multiscale coarse graining of liquid-state systems.

Gregory A Voth, Sergei Izvekov, G. Voth, 2005, The Journal of chemical physics.

A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water.

Gregory A Voth, Francesco Paesani, G. Voth, 2010, The Journal of chemical physics.

Defining coarse-grained representations of large biomolecules and biomolecular complexes from elastic network models.

Jim Pfaendtner, Gregory A Voth, G. Voth, 2009, Biophysical journal.

Off-Pathway Assembly: A Broad-Spectrum Mechanism of Action for Drugs That Undermine Controlled HIV-1 Viral Capsid Formation

Gregory A Voth, John M A Grime, Alvin Yu, 2019, Journal of the American Chemical Society.

Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.

Gregory A Voth, Michele Parrinello, Sergei Izvekov, 2004, The Journal of chemical physics.

Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.

Gregory A Voth, Sergei Izvekov, G. Voth, 2005, The journal of physical chemistry. B.

Modeling real dynamics in the coarse-grained representation of condensed phase systems.

Gregory A Voth, Sergei Izvekov, G. Voth, 2006, The Journal of chemical physics.

Membrane binding by the endophilin N-BAR domain.

Gregory A Voth, Gary S Ayton, G. Voth, 2009, Biophysical journal.

Computer simulation of explicit proton translocation in cytochrome c oxidase: the D-pathway.

Gregory A Voth, Jiancong Xu, G. Voth, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Effective force coarse-graining.

Gregory A Voth, W G Noid, Pu Liu, 2009, Physical chemistry chemical physics : PCCP.

A Multiscale Description of Biomolecular Active Matter: The Chemistry Underlying Many Life Processes.

Gregory A Voth, G. Voth, 2017, Accounts of chemical research.

The role of amino acid sequence in the self-association of therapeutic monoclonal antibodies: insights from coarse-grained modeling.

Gregory A Voth, Sandeep Yadav, Steven J Shire, 2013, The journal of physical chemistry. B.

Systematic multiscale simulation of membrane protein systems.

Gregory A Voth, Gary S Ayton, G. Voth, 2009, Current opinion in structural biology.

Bridging microscopic and mesoscopic simulations of lipid bilayers.

Gregory A Voth, G. Voth, G. Ayton, 2002, Biophysical journal.

Molecular dynamics simulations of polyglutamine aggregation using solvent-free multiscale coarse-grained models.

Gregory A Voth, G. Voth, Yanting Wang, 2010, The journal of physical chemistry. B.

Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics.

Gregory A Voth, Hans C Andersen, Aram Davtyan, 2016, The Journal of chemical physics.

Probing the molecular-scale lipid bilayer response to shear flow using nonequilibrium molecular dynamics.

Gregory A Voth, Gary S Ayton, Philip D. Blood, 2005, The journal of physical chemistry. B.

The properties of water: insights from quantum simulations.

Gregory A Voth, Francesco Paesani, G. Voth, 2009, The journal of physical chemistry. B.

Factors influencing local membrane curvature induction by N-BAR domains as revealed by molecular dynamics simulations.

Gregory A Voth, Philip D. Blood, G. Voth, 2008, Biophysical journal.

Optimal number of coarse-grained sites in different components of large biomolecular complexes.

Gregory A Voth, Anton V. Sinitskiy, Anton V Sinitskiy, 2012, The journal of physical chemistry. B.

A systematic methodology for defining coarse-grained sites in large biomolecules.

Jim Pfaendtner, Gregory A Voth, Lanyuan Lu, 2008, Biophysical journal.

Structure and dynamics of the actin filament.

Jim Pfaendtner, Gregory A Voth, Thomas D Pollard, 2010, Journal of molecular biology.

A second generation mesoscopic lipid bilayer model: connections to field-theory descriptions of membranes and nonlocal hydrodynamics.

Gregory A Voth, Gary S Ayton, G. Voth, 2006, The Journal of chemical physics.

The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites.

Zhen Cao, Gregory A Voth, G. Voth, 2015, The Journal of chemical physics.

New insights into BAR domain-induced membrane remodeling.

Gregory A Voth, Gary S Ayton, Edward Lyman, 2009, Biophysical journal.

Nucleotide-dependent conformational states of actin

Jim Pfaendtner, Gregory A Voth, Michele Parrinello, 2009, Proceedings of the National Academy of Sciences.

Molecular dynamics simulation of proton transport near the surface of a phospholipid membrane.

Gregory A Voth, Alexander M Smondyrev, G. Voth, 2002, Biophysical journal.

Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation.

Gregory A Voth, Sergei Izvekov, Angela Violi, 2005, The journal of physical chemistry. B.

The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.

Bálint Aradi, Gregory A Voth, C Mark Maupin, 2010, The journal of physical chemistry. B.

Hydrated excess proton at water-hydrophobic interfaces.

Gregory A Voth, Francesco Paesani, Satoru Iuchi, 2009, The journal of physical chemistry. B.

A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems.

Gregory A Voth, Feng Wang, G. Voth, 2005, The Journal of chemical physics.

A comparative study of imaginary time path integral based methods for quantum dynamics.

Gregory A Voth, Peter J Rossky, P. Rossky, 2006, The Journal of chemical physics.

A Hybrid Approach for Highly Coarse-grained Lipid Bilayer Models.

Anand Srivastava, Gregory A Voth, G. Voth, 2013, Journal of chemical theory and computation.

Multiscale computer simulation of the immature HIV-1 virion.

Gregory A Voth, Gary S Ayton, G. Voth, 2010, Biophysical journal.

Coarse-grained free energy functions for studying protein conformational changes: a double-well network model.

Gregory A Voth, Jhih-Wei Chu, G. Voth, 2007, Biophysical journal.