Accelerated calculation of configurational free energy using a combination of reverse Monte Carlo and neural network models: Adsorption isotherm for 2D square and triangular lattices. - Akash Kumar Ball; Swati Rana; Gargi Agrahari; Abhijit Chatterjee (Comput. Phys. Commun., 2023)

In silico design of dehydrophenylalanine containing peptide activators of glucokinase using pharmacophore modelling, molecular dynamics and machine learning: implications in type 2 diabetes. - Siddharth Yadav; Swati Rana; Manish Manish; Sohini Singh; Andrew M. Lynn; Puniti Mathur (J. Comput. Aided Mol. Des., 2025)