All Publications

S. Nudrat, B. Maity, S. Quraishi, I. Karankumar, K. Kumari, M. Jana, and A.,"Binding interaction of coumarin derivative daphnetin with ovalbumin: molecular insights into the complexation process and effects of metal ions and pH in the binding and antifibrillation studies", Molecular Pharmaceutics, vol.21, no.9, pp.4708-4725, ACS Publications, August 2024, 10.1021/acs.molpharmaceut.4c00675       Article

S. Dhurua and M. Jana,"Conformational preferences of heparan sulfate to recognize the CXCL8 dimer in aqueous medium: degree of sulfation and hydrogen bonds", Physical Chemistry Chemical Physics, vol.26, no.32, pp.21888-21904, RSC 2024, 10.1039/D4CP01430H       Article

S. Dhurua, S. Maity, B. Maity, and M. Jana,"Comparative bindings of glycosaminoglycans with CXCL8 monomer and dimer: insights from conformational dynamics and kinetics of hydrogen bonds", The Journal of Physical Chemistry B, vol.128, no.42, pp.10348–10362, ACS, October 2024, 10.1021/acs.jpcb.4c03670       Article

B. Halder, A. Mitra, S. Dewangan, R. Gazi, N. Sarkar, M. Jana, and S. Chatterjee,"Solid state synthesis of bispyridyl-ferrocene conjugates with unusual site selective 1,4-Michael addition, as potential inhibitor and electrochemical probe for fibrillation in amyloidogenic protein", Journal of Molecular Structure, vol.1273, no.134362, Elsevier, February 2023, 10.1016/j.molstruc.2022.134362       Article

S. Dhurua and M. Jana,"Understanding Conformational Properties and Role of Hydrogen Bonds in Glycosaminoglycans-Interleukin8 Complexes in Aqueous Medium by Molecular Dynamics Simulation", ChemPhysChem, vol.24, no.4, Willey, February 2023, 10.1002/cphc.202200440       Article

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