All Publications

R. Parida, S. Pahari, and M. Jana,"Potency of New Boron-Based Heterocyclic Anion Receptor Additives to Regulate the Solvation and Transport Properties of Li-ions in Ethylene Carbonate Electrolyte of Li-Ion Battery: An Atomistic Molecular Dynamics Study", J. Power Sources, vol.521, pp.230962, Elsevier 2022, 10.1016/j.jpowsour.2021.230962       Article

S. Santra and M. Jana,"Predicting the evolution of number of native contacts of a small protein by using deep learning approach.", Comput. Biol. Chem., vol.97, pp.107625, Elsevier 2022, 10.1016/j.compbiolchem.2022.107625       Article

S. Santra and M. Jana,"Influence of Aqueous Arginine Solution on Regulating Conformational Stability and Hydration Properties of the Secondary Structural Segments of a Protein at Elevated Temperatures: A Molecular Dynamics Study", J. Phys. Chem. B, vol.126, pp.1462-1476, American Chemical Society 2022, 10.1021/acs.jpcb.1c09583       Article

S. Lyndem,, R. Gazi, V., A. Bhatta,, M. Jana, and A. Roy,"Binding of bioactive esculin and esculetin with hen egg white lysozyme: Spectroscopic and computational methods to comprehensively elucidate the binding affinities, interacting forces, and conformational alterations at molecular level.", Journal of Molecular Liquids, pp.119423 2022       Article

S. Sarmah, S. Pahari, S. Das, V., M. Jana, and A. Roy,"Non-enzymatic glycation of human serum albumin modulates its binding efficacy towards bioactive flavonoid chrysin: A detailed study using multi-spectroscopic and computational methods.", Journal of Biomolecular Structure and Dynamics, vol.32, no.2, pp.476-492, Taylor & Francis 2021, 10.1080/07391102.2019.1711196       Article

S. Santra, S. Giri, and M. Jana,"Unraveling the Origin of Interactions of Hydroxychloroquine with the Receptor-Binding Domain of SARS-CoV-2 in Aqueous Medium.", Chem. Phys. Lett., vol.764, pp.138280, Elsevier 2021, 10.1016/j.cplett.2020.138280       Article

S. Santra, S. Dhurua, and M. Jana,"Analyzing the driving forces of insulin stability in the basic amino acid solutions: A perspective from hydration dynamics.", J. Chem. Phys, vol.154, pp.084901, AIP 2021, 10.1063/5.0038305       Article

L. Satish, S. Santra, M. Tsurkan, C. Werner, M. Jana, and H. Sahoo,"Conformational changes of GDNF-derived peptide induced by heparin, heparan sulfate, and sulfated hyaluronic acid – Analysis by circular dichroism spectroscopy and molecular dynamics simulation", International Journal of Biological Macromolecules, vol.182, pp.2144-2150, Elsevier, July 2021, 10.1016/j.ijbiomac.2021.05.194       Article

S. Dhurua, R. Parida, and M. Jana,"In-silico investigation of the conformational properties of the disaccharide units of chondroitin, dermatan and heparan sulphate in aqueous medium", Journal of the Indian Chemical Society, vol.98, no.5, pp.100064, Elsevier 2021, 10.1016/j.jics.2021.100064       Article

A. Das, S. Dey, S. Chakraborty, A. Barman, R., R. Gazi, M. Jana, and M.,"Metal-Free One-Pot Synthesis of 2-(2-Hydrazinyl) Thiazole Derivatives Using Graphene Oxide in a Green Solvent and Molecular Docking Studies.", ChemistrySelect, vol.6, pp.9552-9558, Willey 2021, 10.1002/slct.202102642       Article