Prabir Khatua

We are a theoretical and computational chemistry research group dedicated to understanding complex biological and soft matter systems. Driven by experimentally observed phenomena in complex biological and soft matter systems, we develop theoretical models grounded in statistical mechanics and combine them with multiscale simulations to gain fundamental insights into their behavior.

While our research spans a broad range of problems in biophysical chemistry and soft matter, we primarily focus on questions directly relevant to human health. In particular, our current research focuses on gene regulation, chromatin organization, biomolecular self-assembly, protein aggregation, and non-canonical nucleic acid structures.

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

BioSystems & Soft
Matter Modeling Lab

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

BioSystems & Soft Matter Modeling Lab

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

BioSystems & Soft
Matter Modeling Lab

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