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