Gregory A. Voth

HIV-1 Ribonucleoprotein Complex Organization Facilitates Assembly of the Mature HIV-1 Capsid

This study uses molecular dynamics simulations to show that IN-RNA filaments guide HIV-1 capsid assembly and shape, with octameric filaments forming more conical capsids than tetrameric ones.

HIV-1 Assembly is Assisted by IRSp53 Through an Interaction that Extends Gag Conformation

The paper shows that IRSp53 assists HIV-1 assembly by interacting with Gag and extending its conformation, which is validated through simulations and experiments.

Zyxin and LPP differ in their sensing of strained actin filaments at tricellular junctions

This study compares Zyxin and LPP's mechanoaccumulation at tricellular junctions under tension, revealing differences in their LIM domain sensing mechanisms.

Mechanistic Insights into HIV-1 Capsid Interactions with CPSF6

This study uses coarse-grained models to simulate CPSF6 binding and oligomerization on HIV-1 capsid, revealing curvature-dependent interactions and their role in nuclear entry.

Structure and Dynamics of the HIV-1 Envelope Protein on the Virion Envelope

This study uses molecular dynamics simulations to investigate how HIV-1 Env proteins reorganize during viral maturation, revealing clustering mechanisms and implications for antibody accessibility.

Direct lipid interactions control SARS-CoV-2 M protein conformational dynamics and virus assembly

This study identifies a direct interaction between SARS-CoV-2 M protein and sphingolipids that regulates its conformational dynamics and virus assembly.

Membrane Remodeling by the Collective Action of Caveolin-1

This study develops a coarse-grained model to investigate how caveolin-1 proteins drive membrane curvature through collective interactions.

Physical Confinement Modulates the Rate-Limiting Transition in the Release of Phosphate from Actin Filaments

The paper uses molecular dynamics simulations to show that phosphate release from actin filaments is limited by dissociation from Mg2+ and varies with subunit position and water molecule count.

Mechanism of HIV-1 Capsid Rupture and Uncoating by Reverse Transcription

This paper develops a computational model to simulate HIV-1 capsid rupture during reverse transcription and shows how capsid-DNA interactions drive distinct rupture pathways.

Hydration-Controlled Proton Transport in Respiratory Complex I

This study uses simulations to show that hydration dynamics enable proton transport in Complex I by aligning with excess protons, revealing a coupling between water and proton movement.

On the Mechanism of Ezrin Activation

This study reveals that ezrin activation involves spontaneous FERM-CTD dissociation triggered by PI(4,5)P2 binding, with phosphorylation stabilizing the open conformation.

Mechanistic Insights into Lenacapavir-Induced Off-Pathway HIV-1 Capsid Assembly

This study uses molecular simulations to show that lenacapavir disrupts HIV-1 capsid assembly by altering hexamer/pentamer ratios and impairing RNA encapsidation.

Subdomains of Endophilin-NBAR Can Synergistically Drive Membrane Remodeling and Facilitate Controlled Membrane Scission

This study shows that endophilin's NBAR subdomains synergistically drive membrane remodeling and scission by generating negative Gaussian curvature through molecular dynamics simulations.

Lattice Instability Drives Formation of Protofilament Clusters at the Microtubule Plus End Tips

This paper develops a coarse-grained model to study protofilament clustering at microtubule plus-end tips, showing lattice instability drives PF cluster formation and dynamics.

Mutation and ACE2-induced Allosteric Network Rewiring in Delta and Omicron SARS-CoV-2 Spike Proteins

This study maps allosteric communication networks in SARS-CoV-2 Delta and Omicron spike proteins, revealing variant-specific changes in conformational dynamics and signaling pathways.

Reaching the full potential of cryo-EM reconstructions with molecular dynamics simulations at 310 K: Actin filaments as an example

This paper uses molecular dynamics simulations at 310 K to analyze cryo-EM reconstructions of actin filaments, revealing conformational differences from physiological conditions and explaining functional properties.

Structural Heterogeneity of the Membrane-Interacting Region of the HIV-1 Envelope Glycoprotein

This study investigates the structural dynamics of the HIV-1 gp41 membrane-interacting domain using molecular dynamics simulations and AI-based analysis, revealing diverse conformations of MPER-TMD and interactions with PIP2.

Mechanism of Phosphatidylserine Lipid Scrambling by Human SERINC3, an HIV-1Restriction Factor

This study investigates the mechanism of phosphatidylserine scrambling by hSERINC3 using simulations, revealing a novel 'credit card' mechanism distinct from classical models.

Adaptations in Plasmodium tubulin determine unique microtubule architectures, mechanics and drug susceptibility

This study identifies how Plasmodium tubulin adaptations lead to distinct microtubule structures, mechanics, and drug susceptibility compared to mammalian microtubules.

Mechanism for oil-phase separation by the lipid droplet assembly complex

The paper demonstrates that the lipid droplet assembly complex (LDAC) catalyzes oil-phase formation in membranes, enabling organized lipid droplet formation.

The C-terminus of the multi-drug efflux pump EmrE prevents proton leak by gating transport

This paper shows that the C-terminal tail of EmrE prevents proton leak by acting as a secondary gate, which is unlocked by substrate binding.

On the Curvature and Relaxation of Microtubule Plus-endTips

This study uses multiscale modeling to show that microtubule plus-end tips bend outward into curved structures regardless of GTP hydrolysis state, challenging existing models linking curvature to nucleotide state.

Lenacapavir-induced Lattice Hyperstabilization is Central to HIV-1 Capsid Failure at the Nuclear Pore Complex and in the Cytoplasm

This study investigates how lenacapavir affects HIV-1 capsid structure and nuclear entry by combining simulations and live-cell imaging, showing that it causes hyperstabilization and structural defects leading to capsid failure.

Kinetic Implications of IP6 Anion Binding on the Molecular Switch of the HIV-1 Capsid Assembly

This study shows IP6 binding influences the kinetic switch of the HIV-1 capsid's TVGG motif between coil and helix conformations, essential for pentamer formation.

A Non-Canonical Interface of SNX9 PX Domain Selectively Sequesters PI(3,4)P2 Lipids, Protecting Them from Hydrolysis

This study shows SNX9 selectively binds PI(3,4)P2 lipids through a non-canonical interface, protecting them from hydrolysis during membrane remodeling.

Data-Driven Equation-Free Dynamics Applied to Many-Protein Complexes: The Microtubule Tip Relaxation

This paper uses an equation-free method to accelerate all-atom simulations of microtubule tips, revealing structural differences between GDP- and GTP-bound states.

Activation of the influenza B M2 proton channel (BM2)

This study uses molecular dynamics simulations to investigate the pH-dependent conformational changes in the influenza B M2 proton channel and elucidates the role of histidine residues in its symmetric proton conduction.

Lipid Organization by the Caveolin-1 Complex

This study uses molecular dynamics simulations to show how the CAV1-8S complex bends membranes and extracts cholesterol, revealing limitations of the Martini v2 forcefield.

New Insights into the Conformational Activation of Full-Length Integrin

This study investigates integrin conformational activation pathways using simulations and experiments, supporting a 'deadbolt' model over a 'switchblade-like' mechanism.