All Publications

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

M. Jana and M. D. A,"CHARMM drude polarizable force field for aldopentofuranoses and methyl-aldopentofuranosides", Journal of Physical Chemistry B, vol.119, no.25, pp.7846-7859, American Chemical Society, May 2015, 10.1021/acs.jpcb.5b01767       Article

S. K. Sinha, M. Jana, K. Chakraborty, and S. Bandyopadhyay,"In silico studies of the properties of water hydrating a small protein", The Journal of chemical physics, vol.141, no.22, pp.22d502, American Institute of Physics, August 2014, 10.1063/1.4895533       Article

M. Jana and S. Bandyopadhyay,"Molecular dynamics study of ß-cyclodextrin-phenylalanine (1:1) inclusion complex in aqueous medium", Journal of Physical Chemistry B, vol.117, no.31, pp.9280-9287, ACS, August 2013, 10.1021/jp404348u       Article

M. Jana and S. Bandyopadhyay,"Low-Frequency Vibrational Spectrum of Water around Cyclodextrin and Its Methyl-Substituted Derivatives", Langmuir, vol.26, no.17, pp.14097-14102, ACS 2012, 10.1021/la101927g       Article

M. Jana and S. Bandyopadhyay,"Restricted dynamics of water around a protein–carbohydrate complex: Computer simulation studies", J. Chem. Phys., vol.137, pp.055102, AIP 2012, https://doi.org/10.1063/1.4739421       Article