G. Khelashvili

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.

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.

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

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

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

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.

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.

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

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.

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

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

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.