Interplay among Structural Stability, Plasticity, and Energetics Determined by Conformational Attuning of Flexible Loops in PD-1. - Lovika Mittal; Mitul Srivastava; Anita Kumari; Rajiv K. Tonk; Amit Awasthi; Shailendra Asthana (J. Chem. Inf. Model., 2021)

Elucidation of Structural Determinants Delineates the Residues Playing Key Roles in Differential Dynamics and Selective Inhibition of Sirt1-3. - Mrityunjay Singh; Mitul Srivastava; Sharad R. Wakode; Shailendra Asthana (J. Chem. Inf. Model., 2021)

konnect2prot: a web application to explore the protein properties in a functional protein-protein interaction network. - Shivam Kumar; Dipanka Sarmah; Shailendra Asthana; Samrat Chatterjee (Bioinform., 2023)

Harnessing the druggability at orthosteric and allosteric sites of PD-1 for small molecule discovery by an integrated in silico pipeline. - Lovika Mittal; Rajiv K. Tonk; Amit Awasthi; Shailendra Asthana (Comput. Biol. Chem., 2023)

Allele-specific expression in non-small cell lung cancer: A genome-wide investigation. - Niharika; Shailendra Asthana; Harlokesh Narayan Yadav; Nanaocha Sharma; Vijay Kumar Singh (Comput. Biol. Medicine, 2025)

Rational Computational Workflow for Structure-Guided Discovery of a Novel USP7 Inhibitor. - Mitul Srivastava; Deepika Kumari; Sushanta Majumder; Nitu Singh; Rajani Mathur; Tushar Kanti Maiti; Ajay Kumar; Shailendra Asthana (J. Chem. Inf. Model., 2025)