Nonideality in diffusion of ionic and neutral solutes and hydrogen bond dynamics in dimethyl sulfoxide-chloroform mixtures of varying composition. - Rini Gupta; Amalendu Chandra (J. Comput. Chem., 2011)

Voids and necks in liquid ammonia and their roles in diffusion of ions of varying size. - Debashree Chakraborty; Amalendu Chandra (J. Comput. Chem., 2012)

Nature of hydration shells of a polyoxy-anion with a large cationic centre: The case of iodate ion in water. - Bikramjit Sharma; Amalendu Chandra (J. Comput. Chem., 2018)

Free energy landscapes of prototropic tautomerism in pyridoxal 5′-phosphate schiff bases at the active site of an enzyme in aqueous medium. - Kumari Soniya; Amalendu Chandra (J. Comput. Chem., 2018)

Vibrational echo spectroscopy of aqueous sodium bromide solutions from first principles simulations. - Deepak Ojha; Amalendu Chandra (J. Comput. Chem., 2019)

A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways. - Sindrila Dutta Banik; Arindam Bankura; Amalendu Chandra (J. Comput. Chem., 2020)

Transport of hydrated nitrate and nitrite ions through graphene nanopores in aqueous medium. - Sushma Yadav; Amalendu Chandra (J. Comput. Chem., 2020)

All-atom simulations of the trimeric spike protein of SARS-CoV-2 in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational transition of the protein. - Bhavana Panthi; Saheb Dutta; Amalendu Chandra (J. Comput. Chem., 2023)

A Multiple Proton Transfer Mechanism for the Charging Step of the Aminoacylation Reaction at the Active Site of Aspartyl tRNA Synthetase. - Saheb Dutta; Amalendu Chandra (J. Chem. Inf. Model., 2023)