After Joining GITAM

26. From Molecules to Mechanisms: Integrating MD and Stochastic Modeling to Decipher RXR-RAR Gene Regulation

Naresh Kumar, Dinesh Kashyap, Prabir Khatua*, Sudipta Kumar Sinha J. Phys. Chem. B 2025, 129, 11756-11769

25. Current understanding of the microscopic effects of intrinsically disordered protein aggregates on the interfacial solvent properties

Asis K Jana, Prabir Khatua, Sanjoy Bandyopadhyay J. Chem. Sci. 2025, 137, 95

24. Short-Ranged United-Atom Model for Efficient Simulations of Glycerol and Its Aqueous Mixtures

Prabir Khatua, Alberto Zaragoza and Valeria Molinero J. Phys. Chem. B 2025, 129, 2584-2597

This article has been selected as ACS Editor's Choice

23. Anomalous Behaviour of Transport Properties in a Supercooled Water-Glycerol Mixture

Alberto Zaragoza, Rajat Kumar, Jose Martin Roca, Prabir Khatua, Valeria Molinero, Frédéric Caupin and
Chantal Valeriani, Mol. Phys. 2024, 122, e2413925

22. Can Local Heating and Molecular Crowders Disintegrate Amyloid Aggregates?

Naresh Kumar, Prabir Khatua and Sudipta Kumar Sinha, Chem. Sci. 2024, 15, 6095-6105

21. Sequence Dependence in Nucleosome Dynamics

Prabir Khatua, Phu K. Tang, Abhik Ghosh Moulick, Rutika Patel, Anjela Manandhar and Sharon M. Loverde, J. Phys. Chem. B 2024, 128, 3090-3101

Before Joining GITAM

20. Exploration of the Nucleation Pathway for Supramolecular Fibers

Phu K. Tang, Prabir Khatua, Vincenzo Carnevale and Sharon M. Loverde, J. Chem. Inf. Model. 2023, 63, 2419-2426

19. In Silico Studies to Predict the Role of Solvent in Guiding the Conformations of Intrinsically Disordered Peptides and Their Aggregated Protofilaments

Prabir Khatua, Souvik Mondal, Madhulika Gupta and Sanjoy Bandyopadhyay, ACS Omega 2022, 7, 43337-43345

18. Exploring Heterogeneous Dynamical Environment around an Ensemble of Abeta 42 Peptide Monomer Conformations

Prabir Khatua, Madhulika Gupta and Sanjoy Bandyopadhyay, J. Chem. Inf. Model. 2022, 62, 3453-3462

17. Domain Formation in Charged Polymer Vesicles

Kaushik Chakraborty, Prabir Khatua, Wataru Shinoda and Sharon M. Loverde, Macromolecules 2021, 54, 9258-9267

16. Effect of Lauric Acid on the Stability of Abeta 42 Oligomers

Prabir Khatua*, Asis K. Jana and Ulrich H. E. Hansmann, ACS Omega 2021, 6, 5795-5804 (* corresponding author)

15. Bifurcated Hydrogen Bonds and the Fold Switching of Lymphotactin

Prabir Khatua, Alan J. Ray and Ulrich H. E. Hansmann, J. Phys. Chem. B 2020, 124, 6555-6564

14. Cleavage, Downregulation, and Aggregation of Serum Amyloid A

Wenhua Wang#, Prabir Khatua#,* and Ulrich H. E. Hansmann, J. Phys. Chem. B 2020, 124, 1009-1019 (# equal first author, * corresponding author)

13. Effect of Aggregated Abeta Protofilaments on Intermolecular Vibrational Spectrum of Confined Water

Prabir Khatua, Souvik Mondal and Sanjoy Bandyopadhyay, J. Chem. Sci. 2020, 132, 1-11

12. Effects of Metal Ions on Abeta 42 Peptide Conformations from Molecular Simulation Studies

Prabir Khatua, Souvik Mondal and Sanjoy Bandyopadhyay, J. Chem. Inf. Model. 2019, 59, 2879-2893

11. Dynamical Crossover of Water Confined within the Amphiphilic Nanocores of Aggregated Amyloid Beta Peptides

Prabir Khatua and Sanjoy Bandyopadhyay, Phys. Chem. Chem. Phys. 2018, 20, 14835-14845

10. Understanding the Microscopic Origin behind Heterogeneous Properties of Water Confined in and around Abeta 17-42 Protofilaments

Prabir Khatua and Sanjoy Bandyopadhyay, J. Chem. Phys. 2018, 149, 065101

9. Hydration Behavior along the Folding Pathways of Trpzip4, Trpzip5 and Trpzip6

Madhulika Gupta, Prabir Khatua, Charusita Chakravarty and Sanjoy Bandyopadhyay, J. Phys. Chem. B 2018, 122, 1560-1572

8. Size-Dependent Conformational Features of Abeta 17−42 Protofilaments from Molecular Simulation Studies

Prabir Khatua, Sudipta Kumar Sinha and Sanjoy Bandyopadhyay, J. Chem. Inf. Model. 2017, 57, 2378-2392

7. The Sensitivity of Folding Free Energy Landscapes of Trpzips to Mutations in the Hydrophobic Core

Madhulika Gupta, Prabir Khatua, Charusita Chakravarty and Sanjoy Bandyopadhyay, Phys. Chem. Chem. Phys. 2017, 19, 22813-22825

6. In Silico Studies of the Early Stages of Aggregation of Abeta 42 Peptides

Prabir Khatua and Sanjoy Bandyopadhyay, J. Chem. Sci. 2017, 129, 899-909

5. Conformational Features of the Abeta 42 Peptide Monomer and Its Interaction with the Surrounding Solvent

Prabir Khatua, Jaya C. Jose, Neelanjana Sengupta and Sanjoy Bandyopadhyay, Phys. Chem. Chem. Phys. 2016, 18, 30144-30159

4. Exploring Ion Induced Folding of a Single-Stranded DNA Oligomer from Molecular Simulation Studies

Kaushik Chakraborty, Prabir Khatua and Sanjoy Bandyopadhyay, Phys. Chem. Chem. Phys. 2016, 18, 15899-15910

3. Excess Entropy and Crystallization in Stillinger-Weber and Lennard-Jones Fluids

Debdas Dhabal, Andrew Huy Ngyen, Murari Singh, Prabir Khatua, Valeria Molinero, Sanjoy Bandyopadhyay, and Charusita Chakravaty, J. Chem. Phys. 2015, 143, 164512

2. Microscopic Dynamics of Water around Unfolded Structures of Barstar at Room Temperature

Somedatta Pal, Kaushik Chakraborty, Prabir Khatua and Sanjoy Bandyopadhyay, J. Chem. Phys. 2015, 142, 055102

1. Microscopic Hydration Properties of the Abeta (1-42) Peptide Monomer and the Globular Protein Ubiquitin: A Comparative Molecular Dynamics Study

Jaya C. Jose, Prabir Khatua, Nupur Bansal, Neelanjana Sengupta and Sanjoy Bandyopadhyay, J. Phys. Chem. B 2014, 118, 11591-11604

Simulation laboratorY for Soft maTErials & bioMoleculeS

After Joining GITAM

Before Joining GITAM

Simulation laboratorY for Soft
maTErials & bioMoleculeS