Rukmankesh Mehra

This study investigates how simulation cell size affects nucleic acid dynamics by comparing different solvent-buffer distances in molecular dynamics simulations.

This study investigates the structural and dynamic differences between substrate and intermediate states of Mtb MetRS, revealing how mutations affect enzyme stability and activity.

This study models the binding of initiator and elongator tRNAs to Mtb MetRS during molecular dynamics simulations, revealing differences in their interaction mechanisms.

UniGEN-DDI computes drug-drug interactions using a unified graph embedding network, identifying 12 unknown interactions validated in DrugBank 6.0.

The paper analyzes mutation effects across 26 CYP structures to identify pathogenicity patterns, finding stability, solvent accessibility, and residue properties as key factors.

The paper develops a structure-based computational model to predict virus fitness by analyzing mutations in the SARS-CoV-2 spike protein's binding to ACE2 and antibodies.