Brute Force Virtual Drug Screening with Molecular Dynamics Simulation and MM/PBSA to Find Potent Inhibitors of METTL16. - Anushka Mitra; Shibambika Manna; Raima Kundu; Ditipriya Hazra; Amlan Roychowdhury (IEEE ACM Trans. Comput. Biol. Bioinform., 2023)

Drug Designing against PfHT1 Coupled With Molecular Dynamics in Plasma Membrane Environment Reveals, Ligand-Induced Conformational Change From Open to Closed State. - Manisha Ganguly; Hriddhi Maitra; Amlan Roychowdhury; Ditipriya Hazra (IEEE Trans. Comput. Biol. Bioinform., 2025)

Two Birds With One Stone: Targeting Wild Type and Drug Resistant Mutant ALK Using Brute Force Screening, MD Simulation and NCI. - Radhika Gupta; Manisha Ganguly; Prerona Jana; Amlan Roychowdhury; Ditipriya Hazra (IEEE Trans. Comput. Biol. Bioinform., 2025)