Stability and free energy calculation of LNA modified quadruplex: a molecular dynamics study. - Amit Kumar Chaubey; Kshatresh Dutta Dubey; Rajendra Prasad Ojha (J. Comput. Aided Mol. Des., 2012)

Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study. - Souvik Banerjee; Shalini Yadav; Sourav Banerjee; Sayo O. Fakayode; Jyothi Parvathareddy; Walter Reichard; Surekha Surendranathan; Foyez Mahmud; Ryan Whatcott; Joshua Thammathong; Bernd Meibohm; Duane D. Miller; et al. (J. Chem. Inf. Model., 2021)

A multidrug efflux protein in Mycobacterium tuberculosis; tap as a potential drug target for drug repurposing. - Manish Dwivedi; Sutanu Mukhopadhyay; Shalini Yadav; Kshatresh Dutta Dubey (Comput. Biol. Medicine, 2022)

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes. - Shalini Yadav; Vandana Kardam; Ankita Tripathi; Shruti T. G; Kshatresh Dutta Dubey (J. Chem. Inf. Model., 2022)

Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ. - Shalini Yadav; Sason Shaik; Shakir Ali Siddiqui; Surajit Kalita; Kshatresh Dutta Dubey (J. Chem. Inf. Model., 2022)