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BioMolecular and Materials Simulation Lab
Welcome to our interdisciplinary group!
We apply the principles of molecular physics, with a focus on statistical mechanics and state-of-the-art molecular simulation techniques, to understand biological problems and design polymers, particularly biocompatible drugs, in search of solutions.
Selected Publications
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Kumar, N.; Khatua, P.; Sinha, S. K. Can Local Heating and Molecular Crowders Disintegrate Amyloid Aggregates? Chem. Sci. 2024, 15, 6095-6105.
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Khatua, P.; Tang, P. K.; Ghosh Moulick, A.; Patel, R.; Manandhar, A.; Loverde, S. M. Sequence Dependence in Nucleosome Dynamics J. Phys. Chem. B 2024, 128, 3090-3101.
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Tang, P. K.; Khatua, P.; Carnevale, V.; Loverde, S. M. Exploration of the Nucleation Pathway for Supramolecular Fibers J. Chem. Inf. Model. 2023, 63, 2419-2426.
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Khatua, P.; Gupta, M.; Bandyopadhyay, S. Exploring Heterogeneous Dynamical Environment around an Ensemble of Abeta 42 Peptide Monomer Conformations J. Chem. Inf. Model. 2022, 62, 3453-3462.
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Chakraborty, K.; Khatua, P.; Shinoda, W.; Loverde, S. M. Domain Formation in Charged Polymer Vesicles Macromolecules 2021, 54, 9258-9267.
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Khatua, P.*, Jana, A. K.; Hansmann, U. H. E. Effect of Lauric Acid on the Stability of Abeta42 Oligomers ACS Omega 2021, 6, 5795-5804. (* corr. author)
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Khatua, P.; Ray, A. J.; Hansmann, U. H. E. Bifurcated Hydrogen Bonds and the Fold Switching of Lymphotactin J. Phys. Chem. B 2020, 124, 6555-6564.
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Wang, W.#; Khatua, P.#,*; Hansmann, U. H. E. Cleavage, Downregulation, and Aggregation of Serum Amyloid A J. Phys. Chem. B 2020, 124, 1009-1019. (# equal first author, * corr. author)
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Khatua, P.; Bandyopadhyay, S. Dynamical Crossover of Water Confined within the Amphiphilic Nanocores of Aggregated Amyloid Beta Peptides Phys. Chem. Chem. Phys. 2018, 20, 14835-14845.
Recent News
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New publication in Molecular Physics titled "Anomalous Behaviour of Transport Properties in a Supercooled Water-Glycerol Mixture" !! (October 16, 2024)
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Sanjit Purkait has joined the group, who will be working as research intern. Welcome Sanjit to the group! (September 16, 2024)
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Dr. Khatua has been selected as MURTI Faculty Fellow by GITAM University. (July 1, 2024)
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Sandeep B. has joined the group, who will be working as research intern. Welcome Sandeep to the group! (May 16, 2024)
Dr. Prabir Khatua
Assistant Professor
Dept. of Chemistry, GITAM School of Science, GITAM (Deemed to be University), Bengaluru, 562163, India
Email: pkhatua@gitam.edu
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