A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets. - Goutam Mukherjee; Niladri Patra; Poranjyoti Barua; Bhyravabhotla Jayaram (J. Comput. Chem., 2011)

Telescoping-Solvation-Box Protocol-Based Umbrella Sampling Method for Potential Mean Force Estimation. - Diship Srivastava; Niladri Patra (J. Chem. Inf. Model., 2023)

Delving into Macrolide Binding Affinities and Associated Structural Modulations in Erythromycin Esterase C: Insights into the Venus Flytrap Mechanism. - Abhishek Bera; Pritish Joshi; Niladri Patra (J. Chem. Inf. Model., 2024)

Insights into Allosteric Inhibition of the AcrB Efflux Pump: Role of Distinct Binding Pockets, Protomer Preferences, and Crosstalk Disruption. - Rakesh Kumar Roy; Abhishek Bera; Niladri Patra (J. Chem. Inf. Model., 2024)