Publications by authors named "Gregory A Voth"

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The structure of phosphatidylinositol remodeling MBOAT7 reveals its catalytic mechanism and enables inhibitor identification.
Kun Wang, Chia-Wei Lee, Xuewu Sui, Siyoung Kim, Shuhui Wang, Aidan B Higgs, Aaron J Baublis, Gregory A Voth, Maofu Liao, Tobias C Walther

Nat Commun· June 2023

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A multiscale coarse-grained model of the SARS-CoV-2 virion.
Alvin Yu, Alexander J Pak, Peng He, Viviana Monje-Galvan, Lorenzo Casalino, Zied Gaieb, Abigail C Dommer, Rommie E Amaro, Gregory A Voth

March 2021

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Structural Heterogeneity of the Membrane-Interacting Region of the HIV-1 Envelope Glycoprotein.
Ayan Majumder, Gregory A Voth

J Am Chem Soc· December 2025

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Reaching the full potential of cryo-EM reconstructions with molecular dynamics simulations at 310 K: Actin filaments as an example.
Sahithya Sridharan Iyer, Kristina M Herman, Tamsuk Paul, Yihang Wang, Thomas D Pollard, Gregory A Voth

Proc Natl Acad Sci U S A· December 2025

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Capturing the Polarization Effect in Amino Acid Ionic Liquids.
Sijia Chen, Chunyu Yang, Jiangbo Wu, Gregory A Voth

J Phys Chem B· December 2025

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On the Mechanism of Ezrin Activation.
Dovydas Vasiliauskas, Jeriann Beiter, Sahithya Sridharan Iyer, Andrew T Lombardo, Michelle C Mendoza, Gregory A Voth

bioRxiv· November 2025

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Mechanism of Phosphatidylserine Lipid Scrambling by Human SERINC3, an HIV-1 Restriction Factor.
Puja Banerjee, Mark Yeager, Gregory A Voth

bioRxiv· November 2025

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Mutation and ACE2-induced Allosteric Network Rewiring in Delta and Omicron SARS-CoV-2 Spike Proteins.
Mandira Dutta, Gregory A Voth

bioRxiv· November 2025

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Bottom-up Coarse-Grained Models of Asymmetric Membranes.
Ayan Majumder, Patrick G Sahrmann, Gregory A Voth

J Phys Chem B· October 2025

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Membrane Remodeling by the Collective Action of Caveolin-1.
Korbinian Liebl, Gregory A Voth

bioRxiv· October 2025

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Systematic Embedding of All-Atom Reactive Molecular Dynamics into a Coarse-Grained Environment.
Kuntal Ghosh, Da Teng, Gregory A Voth

J Chem Theory Comput· September 2025

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Adversarial training for dynamics matching in coarse-grained models.
Yihang Wang, Gregory A Voth

J Chem Phys· September 2025

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Hydrated Protons at the Water-Air and Water-Oil Interfaces: Structure and Dynamics.
Sijia Chen, Gregory A Voth

J Phys Chem B· September 2025

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Structural Heterogeneity of the Membrane-Interacting Region of the HIV-1 Envelope Glycoprotein.
Ayan Majumder, Gregory A Voth

bioRxiv· September 2025

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Lenacapavir-induced Lattice Hyperstabilization is Central to HIV-1 Capsid Failure at the Nuclear Pore Complex and in the Cytoplasm.
Arpa Hudait, Ryan C Burdick, Ellie K Bare, Vinay K Pathak, Gregory A Voth

bioRxiv· September 2025

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From Molecular Dynamics to the Conductivity of Sulfuric Acid: Ultrafast Optical Kerr Effect Experiments and Ab Initio Molecular Dynamics Simulations.
Laura Kacenauskaite, Sijia Chen, Max Moncada Cohen, Gregory A Voth, Michael D Fayer

J Am Chem Soc· August 2025

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Mechanism for oil-phase separation by the lipid droplet assembly complex.
Pedro C Malia, Siyoung Kim, Yohannes Ambaw, Gregory A Voth, Tobias C Walther

bioRxiv· August 2025

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Reaching the full potential of cryo-EM reconstructions with molecular dynamics simulations at 310 K: Actin filaments as an example.
Sahithya Sridharan Iyer, Kristina M Herman, Yihang Wang, Thomas D Pollard, Gregory A Voth

bioRxiv· August 2025

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On the curvature and relaxation of microtubule plus-end tips.
Tomasz Skóra, Jiangbo Wu, Daniel Beckett, Weizhi Xue, Gregory A Voth

Biophys J· July 2025

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The C-terminus of the multi-drug efflux pump EmrE prevents proton leak by gating transport.
Merissa Brousseau, Da Teng, Nathan E Thomas, Gregory A Voth, Katherine A Henzler-Wildman

Elife· July 2025

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Coarse-graining in quantum mechanics: Distinguishable and indistinguishable particles.
Patrick G Sahrmann, Gregory A Voth

J Chem Phys· July 2025

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MSBack: Multiscale Backmapping of Highly Coarse-Grained Proteins Using Constrained Diffusion.
Curt Waltmann, Yihang Wang, Chengxi Yang, Siyoung Kim, Gregory A Voth

J Chem Theory Comput· June 2025

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A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes.
Korbinian Liebl, Gregory A Voth

J Chem Theory Comput· May 2025

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Exploring the structural and dynamical features of bacterial-tubulin FtsZ.
Tamsuk Paul, Gregory A Voth

Biophys J· May 2025

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On the Curvature and Relaxation of Microtubule Plus-end Tips.
Tomasz Skóra, Jiangbo Wu, Daniel Beckett, Weizhi Xue, Gregory A Voth

bioRxiv· May 2025

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The need to implement FAIR principles in biomolecular simulations.
Rommie E Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Gregory A Voth

Nat Methods· April 2025

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Kinetic implications of IP anion binding on the molecular switch of HIV-1 capsid assembly.
Manish Gupta, Arpa Hudait, Mark Yeager, Gregory A Voth

Sci Adv· April 2025

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