2022
GeomBD3: Brownian Dynamics Simulation Software for Biological and Engineered Systems.
J. Chem. Inf. Model., 2022

2018
Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors.
J. Chem. Inf. Model., 2018

A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discovery.
J. Comput. Aided Mol. Des., 2018

2016
Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design.
PLoS Comput. Biol., 2016

2010
The Role of Oligomerization and Cooperative Regulation in Protein Function: The Case of Tryptophan Synthase.
PLoS Comput. Biol., 2010

T-Analyst: a program for efficient analysis of protein conformational changes by torsion angles.
J. Comput. Aided Mol. Des., 2010