Modulation of p53 binding to MDM2: computational studies reveal important roles of Tyr100. - Shubhra Ghosh Dastidar; David P. Lane; Chandra S. Verma 001 (BMC Bioinform., 2009)

Flexibility enables to discriminate between ligands: Lessons from structural ensembles of Bcl-xl and Mcl-1. - Atanu Maity; Sarmistha Majumdar; Shubhra Ghosh Dastidar (Comput. Biol. Chem., 2018)

BIM Binding Remotely Regulates BAX Activation: Insights from the Free Energy Landscapes. - Souvik Sinha; Atanu Maity; Shubhra Ghosh Dastidar (J. Chem. Inf. Model., 2018)

Conformational States of E7010 Is Complemented by Microclusters of Water Inside the α, β-Tubulin Core. - Sarmistha Majumdar; Debadrita Basu; Shubhra Ghosh Dastidar (J. Chem. Inf. Model., 2019)

Mechanisms of influence of the microtubule over-stabilizing ligands on the structure and intrinsic dynamics of α, β-Tubulin. - Debadrita Basu; Sarmistha Majumdar; Nishita Mandal; Shubhra Ghosh Dastidar (Comput. Biol. Chem., 2022)

Remote communication between unstructured and structured regions of Bcl-2 tunes its ligand binding capacity: Mechanistic insights. - Debarati Paul; Premananda Basak; Shubhra Ghosh Dastidar (Comput. Biol. Chem., 2022)

Allosteric Boost by TAB1 on the TAK1 Kinase Favorably Sculpts the Thermodynamic Landscape of Activation. - Nibedita Ray Chaudhuri; Shubhra Ghosh Dastidar (J. Chem. Inf. Model., 2023)

Molecular Dynamics and Machine Learning reveal distinguishing mechanisms of Competitive Ligands to perturb α,β-Tubulin. - Debadrita Basu; Shubhra Ghosh Dastidar (Comput. Biol. Chem., 2024)

Artificial Intelligence Captures Pseudo-Intelligence Evolved in the Chemical Architecture of the Multifaceted Signal Transducer, TAK1. - Nibedita Ray Chaudhuri; Shubhra Ghosh Dastidar (J. Chem. Inf. Model., 2025)