J. Chakrabarti

This study investigates pH-induced structural changes in Hen Egg-White Lysozyme using simulations and experiments, revealing how titratable residues influence conformational fluctuations and hydration behavior across pH ranges.

The paper develops a coarse-grained protein model that retains backbone dihedral angles, reproducing structural details from crystal structures and all-atom simulations.

This study uses molecular dynamics simulations to analyze water dynamics at the HA-DPPC interface, revealing heterogeneous diffusion behavior and its dependence on HA concentration and chain length.

This study uses molecular dynamics simulations to investigate the dynamics of short HA chains near a DPPC bilayer, revealing subdiffusive behavior and concentration-dependent diffusion.

The paper investigates how mutations in epitope residues of SARS-CoV-2 RdRp affect antibody escape by analyzing structural changes using molecular dynamics simulations.