All Publications

R. Gazi, S. Maity, and M. Jana,"Conformational Features and Hydration Dynamics of Proteins in Cosolvents: A Perspective from Computational Approaches", ACS Omega, vol.8, pp.2832–2843, ACS, January 2023, https://doi.org/10.1021/acsomega.2c08009       Article

S. Nudrat, P. Giri, D., K. Kumari, S. Quraishi, M. Jana, K. Aguan, and A.,"Analysis of the Binding Mechanism of Bioactive Coumarins with Ovalbumin: Further Investigation into the Inhibitory Effects toward Protein Fibrillation", ACS Food Sci. Technol., vol.3, pp.866–880, ACS, April 2023, https://doi.org/10.1021/acsfoodscitech.3c00055       Article

S. Dhurua and M. Jana,"Sulfation Effects of Chondroitin Sulfate to Bind a Chemokine in Aqueous Medium: Conformational Heterogeneity and Dynamics from Molecular Simulation", Journal of Chemical Information and Modeling, vol.63, pp.5660, ACS, August 2023, https://doi.org/10.1021/acs.jcim.3c00668       Article

S. Santra and M. Jana,"Conformational Flexibilities and Solvation Properties of Insulin in Aromatic Amino Acid Solutions: A Molecular Dynamics Study Using CHARMM Drude Polarizable Model.", J. Comput. Biophys. Chem, vol.21, pp.391-404, World Scientific 2022, 10.1142/S2737416521420011       Article

S. Sarmah, S. Dhurua, V., S. Lyndem, M. Jana, and A. Roy,"Combined spectroscopic and computational approaches for the recognition of bioactive flavonoid 6-hydroxyflavone by human serum albumin: Effects of non-enzymatic glycation in the binding.", Journal of Molecular Liquids, vol.346, pp.118288, Elsevier 2022, 10.1016/j.molliq.2021.118288       Article

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