G. Khelashvili

A cholesterol switch controls phospholipid scrambling by G protein-coupled receptors

The paper shows cholesterol inhibits GPCR-mediated phospholipid scrambling in synthetic vesicles, suggesting a mechanism for maintaining plasma membrane asymmetry.

Control of G protein-coupled receptor function via membrane-interacting intrinsically disordered C-terminal domains

This paper investigates how C-terminal domains of GPCRs interact with membranes to regulate receptor function, showing that these interactions influence transducer coupling and are modulated by phosphorylation and membrane composition.

Efficient calculation of orientation-dependent lipid dynamics from membrane simulations

This paper introduces a framework to efficiently calculate orientation-dependent lipid dynamics from membrane simulations, showing agreement with experimental data and validating a computational protocol linking simulations to NMR spectroscopy.

Molecular Simulations and NMR Reveal How Lipid Fluctuations Affect Membrane Mechanics

This paper uses molecular simulations and NMR to show how lipid fluctuations affect membrane mechanics by linking dynamics to elastic properties.

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.

Unusual mode of dimerization of retinitis pigmentosa-associated F220C rhodopsin

The paper investigates the dimerization behavior of F220C rhodopsin mutant and wild-type opsin in vitro and in the plasma membrane, finding that the mutant forms a unique dimer with distinct conformational features.

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.

GPCRmd uncovers the dynamics of the 3D-GPCRome

GPCRmd provides an online platform for visualizing and analyzing GPCR molecular dynamics simulations, demonstrating its utility through analyses of internal water networks and sodium ion interactions.

Water for sterol: an unusual mechanism of sterol egress from a StARkin domain

The paper reveals a water-controlled mechanism by which sterol exits the StARkin domain through a fracture, facilitated by hydration and polar residues.

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.