H. Weinstein

Recognition of specific PIP2-subtype composition triggers the allosteric control mechanism for selective membrane targeting of cargo loading and release functions of the intracellular sterol transporter StarD4

This study investigates how StarD4 recognizes PIP2 subtypes and how this recognition affects cholesterol transport kinetics through molecular dynamics and machine learning analysis.

Allosterically coupled conformational dynamics in solution prepare the sterol transfer protein StarD4 to release its cargo upon interaction with target membranes

This study identifies allosteric conformational changes in StarD4 that enable cholesterol release upon membrane interaction through molecular dynamics simulations and machine learning.

Analysis of the molecular determinants for furin cleavage of the spike protein S1/S2 site in defined strains of the prototype coronavirus murine hepatitis virus (MHV)

The paper analyzes the molecular determinants of furin cleavage of MHV spike protein S1/S2 site, identifying structural requirements and sequence variations affecting cleavage efficiency.

The allosteric mechanism leading to an open-groove lipid conductive state of the TMEM16F scramblase

The paper uses molecular dynamics simulations to reveal an allosteric mechanism in TMEM16F that opens a lipid-conductive groove, enabling scramblase activity.

The permeation of potassium ions through the lipid scrambling path of the membrane protein nhTMEM16

This study investigates K+ permeation through the groove of nhTMEM16 using MD simulations and umbrella sampling, revealing structural and energy factors influencing ion movement.

A mechanistic understanding of the modes of Ca2+ ion binding to the SARS-CoV-1 fusion peptide and their role in the dynamics of host membrane penetration

This study identifies specific Ca2+ binding residue pairs in SARS-CoV-1 fusion peptide that promote or inhibit membrane insertion through molecular dynamics and biological assays.

Ca2+-dependent mechanism of membrane insertion and destabilization by the SARS-CoV-2 fusion peptide

This study identifies Ca2+-dependent mechanisms of SARS-CoV-2 fusion peptide membrane insertion and destabilization through molecular dynamics simulations.

An equilibrium constant pH molecular dynamics method for accurate prediction of pH-dependence in protein systems: Theory and application

The paper introduces the Equilibrium Constant pH (ECpH) method for simulating pH-dependent protein conformational changes and demonstrates its accuracy compared to experimental data.

The FDA-approved drug Alectinib compromises SARS-CoV-2 nucleocapsid phosphorylation and inhibits viral infection in vitro

This study identifies Alectinib as an FDA-approved drug that inhibits SARS-CoV-2 nucleocapsid phosphorylation and viral replication in vitro by targeting host kinases.

Monitoring Dynamics of Large Membrane Proteins by 19F Paramagnetic Longitudinal Relaxation: Domain Movement in a Glutamate Transporter Homolog

The paper uses 19F-NMR and Cryo-EM to study conformational dynamics of a glutamate transporter homolog, identifying three states and measuring conformational exchange rates.

The allosteric mechanism of substrate-specific transport in SLC6 is mediated by a volumetric sensor

The paper identifies an allosteric mechanism involving residues F259 and I359 that modulates Na+ release and substrate transport in SLC6 family proteins.

A new computational method for membrane compressibility: Bilayer mechanical thickness revisited

The paper introduces a new computational method to estimate area compressibility moduli of lipid bilayers using MD simulations and validates it against experimental data and existing models.

Gramicidin increases lipid flip-flop in symmetric and asymmetric lipid vesicles

This study shows gramicidin increases lipid flip-flop in both symmetric and asymmetric lipid vesicles through concentration-dependent mechanisms.