Systematic study of the boundary composition in Poisson Boltzmann calculations. - Parimal Kar; Yanjie Wei; Ulrich H. E. Hansmann; Siegfried Höfinger (J. Comput. Chem., 2007)

Energetic basis for drug resistance of HIV-1 protease mutants against amprenavir. - Parimal Kar; Volker Knecht (J. Comput. Aided Mol. Des., 2012)

Unraveling the Molecular Mechanism of Recognition of Human Interferon-Stimulated Gene Product 15 by Coronavirus Papain-Like Proteases: A Multiscale Simulation Study. - Rajarshi Roy 006; Nisha Amarnath Jonniya; Sayan Poddar; Md Fulbabu Sk; Parimal Kar (J. Chem. Inf. Model., 2021)

Identification of novel efflux pump inhibitors for Neisseria gonorrhoeae via multiple ligand-based pharmacophores, e-pharmacophore, molecular docking, density functional theory, and molecular dynamics approaches. - Neha Jain 004; Md Fulbabu Sk; Amit Mishra; Parimal Kar; Amit Kumar 016 (Comput. Biol. Chem., 2022)

A plausible contributor to multiple sclerosis; presentation of antigenic myelin protein epitopes by major histocompatibility complexes. - Shweta Jakhmola; Md Fulbabu Sk; Akash Chatterjee; Khushboo Jain; Parimal Kar; Hem Chandra Jha (Comput. Biol. Medicine, 2022)

Functional Loop Dynamics and Characterization of the Inactive State of the NS2B-NS3 Dengue Protease due to Allosteric Inhibitor Binding. - Nisha Amarnath Jonniya; Parimal Kar (J. Chem. Inf. Model., 2022)

Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation. - Md Fulbabu Sk; Sunanda Samanta; Sayan Poddar; Parimal Kar (J. Comput. Chem., 2024)

Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey. - Md Fulbabu Sk; Sunanda Samanta; Sayan Poddar; Parimal Kar (J. Comput. Aided Mol. Des., 2024)