sparui@gitam.edu
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Dr. Sridip Parui holds PhD from the Indian Association for the Cultivation of Science., Kolkata. Before joining GITAM, he gained four years of postdoctoral experience at the State University of New York at Stony Brook and the Indian Institute of Science, Bangalore. His research focuses on computational modeling of protein conformations, as well as protein-protein and protein-ligand interactions.
Research Publications
- Parui, S.; Brini, E.; Dill, K. A., Computing Free Energies of Fold-Switching Proteins Using MELD x MD. J Chem Theory Comput 2023, 19 (19), 6839-6847.
- Parui, S.; Robertson, J. C.; Somani, S.; Tresadern, G.; Liu, C.; Dill, K. A., MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands. Journal of Chemical Information and Modeling 2023, 63 (9), 2857-2865.
- Nassar, R.; Brini, E.; Parui, S.; Liu, C.; Dignon, G. L.; Dill, K. A., Accelerating Protein Folding Molecular Dynamics Using Inter-Residue Distances from Machine Learning Servers. J Chem Theory Comput 2022, 18 (3), 1929-1935.
- Parui, S.; Jana, B., Factors Promoting the Formation of Clathrate-Like Ordering of Water in Biomolecular Structure at Ambient Temperature and Pressure. The Journal of Physical Chemistry B 2019, 123 (4), 811-824.
- Parui, S.; Jana, B., Molecular Insights into the Unusual Structure of an Antifreeze Protein with a Hydrated Core. The Journal of Physical Chemistry B 2018, 122 (43), 9827-9839.
Expertise
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Statistical Mechanics, Molecular Dynamics Simulation, Free Energy Methods, Machine Learning, Bioinformatics
