Identification of inhibitors against the potential ligandable sites in the active cholera toxin. - Aditi Gangopadhyay; Abhijit Datta (Comput. Biol. Chem., 2015)

Modelling and molecular dynamics simulation of novel anticancer ligand for restructuring mutant P53 into wild type. - Ashik Chhetri; Moloy Roy; Aditi Gangopadhyay; Achintya Saha; Puja Mishra; Amit Kumar Halder; Souvik Basak (Int. J. Comput. Biol. Drug Des., 2022)

Exploring allosteric hits of the NS2B-NS3 protease of DENV2 by structure-guided screening. - Aditi Gangopadhyay; Achintya Saha (Comput. Biol. Chem., 2023)