Research Projects

·         Therapeutic discovery for infectious diseases: 

In the recent past, there have been outbreaks of various deadly viruses leading to a pandemic or endemic situation across the world. Among them are Coronavirus and the monkeypox virus. In addition, there are bacterial/fungal infections, cancer, and other diseases. We aim to control some diseases using state-of-the-art computational methods and appropriate experiments by focusing on therapeutic discovery and mechanistic studies of pathogenic biological targets.

·         Study of advanced porous materials for gas separation and storage: 

With ample surface area, pore volume, tunable properties, metal-organic frameworks (MOFs), zeolitic imidazolate frameworks, and covalent organic frameworks (COFs) are cornerstones for gas separation and storage. The heavy use of fossil fuels in thermal plants, automobiles, and day-to-day life has declined resources and inflated the CO₂ level in the atmosphere. There is a serious concern about global warming. Along with carbon capture, there is a need to use alternative renewable and green energy sources (lighter hydrocarbons with less carbon content) to mitigate the effects. The above porous materials are being explored to separate and store various gases by both computational and experimental methods.

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Key Publications

• Panda, S. K.; Karmakar, S.; Gupta, P. S. S.; Rana, M. K. Can Duvelisib and Eganelisib work for both cancer and COVID-19? Molecular-level Insights from MD Simulations and Enhanced Samplings. Phys. Chem. Chem. Phys. 2024, 26, 10961–10973. 
• Panda, S. K.; Sen Gupta, P. S.; Karmakar, S.; Biswal, S.; Mahanandia, N. C.; Rana, M. K. Unmasking an Allosteric Binding Site of the Papain-like Protease in SARS-CoV-2: Molecular Dynamics Simulations of Corticosteroids. J. Phys. Chem. Lett. 2023, 14, 10278– 10284. 
• Sen Gupta, P. S.; Panda, S. K.; Nayak, A. K.; Rana, M. K. Identification and Investigation of a Cryptic Binding Pocket of the P37 Envelope Protein of Monkeypox Virus by Molecular Dynamics Simulations. J. Phys. Chem. Lett. 2023, 14, 3230–3235.
• Prakash Biswal, D.; Singha, D.; Panda, J.; Kumar Rana, M. Post-Synthetic Modification of Zr-based Metal-Organic Frameworks with Imidazole: Variable Optical Behavior and Sensing. ChemPhysChem 2023, 24, e202300311.
• Panda, J.; Singha, D.; Panda, P. K.; Chandra Tripathy, B.; Rana, M. K. Experimental and DFT study of transition metal doping in a Zn-BDC MOF to improve electrical and visible light ab-sorption properties. J. Phys. Chem. C 2022, 126, 12348–12360.
• Panda, S. K.; Sen Gupta, P. S.; Biswal, S.; Ray, A. K.; Rana, M. K. ACE-2-derived Biomimetic Peptides for the Inhibition of Spike Protein of SARS-CoV-2. J. Proteome Res. 2021, 20, 1296–1303.
• Rana, M. K.; Chandra, A. Ab Initio and Classical Molecular Dynamics Studies of the Structural and Dynamical Behavior of Water Near a Hydrophobic Graphene Sheet. J. Chem. Phys. 2013, 138, 204702.
• Rana, M. K.; Koh, H. S.; Hwang, J.; Siegel, D. J. Comparing Van Der Waals Density Functionals for CO2 Adsorption in Metal-organic Frameworks. J. Phys. Chem. C 2012, 116, 16957–16968.
• Rana, M. K.; Pazzona, F. G.; Suffritti, G. B.; Demontis, P.; Masia, M. Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations. J. Chem. Theory Comput. 2011, 7, 1575–1582.

Patents

• Choudhury, A.; Gupta, P. S. S.; Panda, S. K.; Rana, M. K.; Mukherjee, S. Designing Single Potential Vaccine AbhiSCoVac through Immunoinformatics and Immune Simulation Approaches, vide Patent Application No: 202231020075. (Filed in 2021 in India)