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)

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)

Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome. - Sarmistha Majumdar; Francesco Di Palma; Francesca Spyrakis; Sergio Decherchi; Andrea Cavalli (J. Chem. Inf. Model., 2023)