Prabir Khatua

At the SYSTEMS Group, we investigate the fundamental physical principles underlying soft matter systems, with a primary focus on complex biological processes. Our work bridges molecular interactions with emergent behaviors at the system level, aiming to address challenges relevant to life-threatening diseases. Using statistical mechanics, molecular simulations, and stochastic modeling, we study biomolecular self-assembly, protein aggregation, and nucleic acid dynamics. In addition to biological systems, we also explore polymers and small molecules to develop generalizable theoretical frameworks and computational strategies for understanding soft matter behavior.

Selected Publications

Kumar, N.; Kashyap, D.; Khatua, P.*; Sinha, S. K. From Molecules to Mechanisms: Integrating MD and Stochastic Modeling to Decipher RXR-RAR Gene Regulation J. Phys. Chem. B 2025, 129, 11756-11769.
Khatua, P.; Zaragoza, A.; Molinero, V. Short-Ranged United-Atom Model for Efficient Simulations of Glycerol and Its Aqueous Mixtures J. Phys. Chem. B 2025, 129, 2584-2597.
Kumar, N.; Khatua, P.; Sinha, S. K. Can Local Heating and Molecular Crowders Disintegrate Amyloid Aggregates? Chem. Sci. 2024, 15, 6095-6105.
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.
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.
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.
Chakraborty, K.; Khatua, P.; Shinoda, W.; Loverde, S. M. Domain Formation in Charged Polymer Vesicles Macromolecules 2021, 54, 9258-9267.
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)
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.
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)
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.

Dr. Prabir Khatua

Assistant Professor
Dept. of Chemistry, GITAM School of Science, GITAM Deemed to be University, Bengaluru, 562163, India
Email: pkhatua@gitam.edu

Simulation laboratorY for Soft
maTErials & bioMoleculeS

Selected Publications

Kumar, N.; Kashyap, D.; Khatua, P.*; Sinha, S. K. From Molecules to Mechanisms: Integrating MD and Stochastic Modeling to Decipher RXR-RAR Gene Regulation J. Phys. Chem. B 2025, 129, 11756-11769.

Khatua, P.; Zaragoza, A.; Molinero, V. Short-Ranged United-Atom Model for Efficient Simulations of Glycerol and Its Aqueous Mixtures J. Phys. Chem. B 2025, 129, 2584-2597.

Kumar, N.; Khatua, P.; Sinha, S. K. Can Local Heating and Molecular Crowders Disintegrate Amyloid Aggregates? Chem. Sci. 2024, 15, 6095-6105.

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.

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.

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.

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)

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.

Dr. Prabir Khatua

Assistant Professor
Dept. of Chemistry, GITAM School of Science, GITAM Deemed to be University, Bengaluru, 562163, India
Email: pkhatua@gitam.edu

Simulation laboratorY for Soft maTErials & bioMoleculeS

Selected Publications

Kumar, N.; Kashyap, D.; Khatua, P.*; Sinha, S. K. From Molecules to Mechanisms: Integrating MD and Stochastic Modeling to Decipher RXR-RAR Gene Regulation J. Phys. Chem. B 2025, 129, 11756-11769.

Khatua, P.; Zaragoza, A.; Molinero, V. Short-Ranged United-Atom Model for Efficient Simulations of Glycerol and Its Aqueous Mixtures J. Phys. Chem. B 2025, 129, 2584-2597.

Kumar, N.; Khatua, P.; Sinha, S. K. Can Local Heating and Molecular Crowders Disintegrate Amyloid Aggregates? Chem. Sci. 2024, 15, 6095-6105.

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.

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.

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.

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)

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.

Dr. Prabir Khatua Assistant Professor Dept. of Chemistry, GITAM School of Science, GITAM Deemed to be University, Bengaluru, 562163, India Email: pkhatua@gitam.edu

Simulation laboratorY for Soft
maTErials & bioMoleculeS

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)

Dr. Prabir Khatua

Assistant Professor
Dept. of Chemistry, GITAM School of Science, GITAM Deemed to be University, Bengaluru, 562163, India
Email: pkhatua@gitam.edu