All Publications

D. Mohanta and M. Jana,"Effects of ethanol on the secondary structure specific hydration properties of chymotrypsin Inhibitor 2 in its folded and unfolded forms", Molecular Simulation, Taylor & Francis, July 2018, 10.1080/08927022.2018.1496246       Article

S. Santra, T. Kundu, and M. Jana,"Microscopic investigation on empirical force-field model dependent structure and dynamical properties of amino acids in aqueous medium", Journal of Indian Chemical Society, vol.95, pp.1617-1630, Scientific Publisher 2018       Article

S. Das, S. Santra, M. A. Rohman, M. Ray, M. Jana, and A. Roy,"An insight into the binding of 6-hydroxyflavone with hen egg white lysozyme: a combined approach of multi-spectroscopic and computational studies", Journal of Biomolecular Structure and Dynamics, Taylor & Francis, December 2018, 10.1080/07391102.2018.1535451       Article

S. Biswas, S. Santra, S. Yesylevskyy, J. Maiti, M. Jana, and R. Das,"Picosecond solvation dynamics in nanoconfinement : Role of water and host-guest complexation", The Journal of Physical Chemistry B, vol.122, no.14, pp.3996-4005, American Chemical Society, March 2018, 10.1021/acs.jpcb.7b10376       Article

S. Giri, R. Inostroza, and M. Jana,"The beckmann rearrangement in the framework of reaction electronic flux", Theoretical Chemistry Accounts, vol.136, no.1, pp.9, Springer, January 2017, 10.1007/s00214-016-2025-3       Article

D. Mohanta, S. Santra, G. N. Reddy, S. Giri, and M. Jana,"Residue specific interaction of an unfolded protein with solvents in mixed water-ethanol solutions: a combined molecular dynamics and ONIOM study", Journal of Physical Chemistry A, vol.121, no.32, pp.6172–6186, ACS 2017, 10.1021/acs.jpca.7b05955       Article

S. Giri, R. Parida, M. Jana, S. Gutiérrez, and A. Toro,"Insights into the mechanism of ground and excited state double proton transfer reaction in formic acid dimer", The Journal of Physical Chemistry, vol.121, no.49, pp.9531–9543, American Chemical Society 2017, 10.1021/acs.jpca.7b09819       Article

D. Mohanta, S. Santra, and M. Jana,"Conformational disorder and solvation properties of the key-residues of a protein in water-ethanol mixed solutions", Physical Chemistry Chemical Physics, vol.19, no.48, pp.32636-32646, Royal Society of Chemistry 2017, 10.1039/c7cp06022j       Article

D. Mohanta and M. Jana,"Effect of ethanol concentrations on temperature driven structural changes of chymotrypsin inhibitor 2", Journal of Chemical Physics, vol.144, no.16, pp.165101, American Institute of Physics, April 2016, 10.1063/1.4947239       Article

M. Yang, T. A. D’ortoli, E. Sawen, M. Jana, G. Widmalm, and A.,"Delineating the conformational flexibility of trisaccharides from NMR spectroscopy experiments and computer simulations", Physical Chemistry Chemical Physics, vol.18, no.28, pp.18776-18794, Royal Society of Chemistry 2016, 10.1039/c6cp02970a       Article