A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level. - Debarati DasGupta; Varun Mandalaparthy; Bhyravabhotla Jayaram (J. Comput. Chem., 2017)

Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations. - Phani Ghanakota; Debarati DasGupta; Heather A. Carlson (J. Chem. Inf. Model., 2019)

Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of G protein signaling 4. - Wallace K. B. Chan; Debarati DasGupta; Heather A. Carlson; John R. Traynor (J. Comput. Chem., 2021)

Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease. - Debarati DasGupta; Wallace K. B. Chan; Heather A. Carlson (J. Chem. Inf. Model., 2022)