Prabir Khatua

RESEARCH INTERESTS

Development and implementation of novel techniques for simulation in studying folding and aggregation of small proteins

EDUCATION & EMPLOYMENT

2007-2010 B. Sc. (Chemistry Hons), University of Calcutta, India

2010-2012 M.Sc. (Chemistry), Indian Institute of Technology, Kharagpur, India

2012-2018 PhD, Indian Institute of Technology, Kharagpur, India

Sep 2018-, Post doctoral researcher, University of Oklahoma, USA

PUBLICATIONS

1. J. C. Jose, P. Khatua, N. Bansal, N. Sengupta and S. Bandyopadhyay, Microscopic hydration properties of the Aβ1-42 peptide monomer and the globular protein ubiquitin: A comparative molecular dynamics study, J. Phys. Chem. B, 118 (2014) 11591.
2. S. Pal, K. Chakraborty, P. Khatua and S. Bandyopadhyay, Microscopic dynamics of water around unfolded structures of barstar at room temperature, J. Chem. Phys., 142 (2015) 055102.
3. D. Dhabal, A. H. Nguyen, M. Singh, P. Khatua, V. Molinero, S. Bandyopadhyay and C. Chakravarty, Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids, J. Chem. Phys., 143 (2015) 164512.
4. K. Chakraborty, P. Khatua and S. Bandyopadhyay, Exploring ion induced folding of a single-stranded DNA oligomer from molecular simulation studies, Phys. Chem. Chem. Phys., 18 (2016) 15899.
5. P. Khatua, J. C. Jose, N. Sengupta and S. Bandyopadhyay, Conformational features of the Aβ42 peptide monomer and its interaction with the surrounding solvent, Phys. Chem. Chem. Phys., 18 (2016) 30144.
6. P. Khatua and S. Bandyopadhyay, In silico studies of the early stages of aggregation of Aβ42 peptides. J. Chem. Sci., 129 (2017) 899.
7. M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay, Sensitivity of folding free energy landscapes of trpzips to mutations in the hydrophobic core, Phys. Chem. Chem. Phys., 19 (2017) 22813.
8. P. Khatua, S. K. Sinha, and S. Bandyopadhyay, Size-dependent conformational features of Aβ17-42 protofilaments from molecular simulation studies, J. Chem. Inf. Model., 57 (2017) 2378.
9. M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay, Hydration behavior along the folding pathways of Trpzip4, Trpzip5 and Trpzip6. J. Phys. Chem. B, 122 (2018) 1560.
10. P. Khatua and S. Bandyopadhyay, Understanding the microscopic origin behind heterogeneous properties of water confined in and around Aβ17-42 protofilaments, J. Chem. Phys., 149 (2018) 065101.
11. P. Khatua and S. Bandyopadhyay, Dynamical crossover of water confined within the amphiphilic nanocores of aggregated amyloid β Peptides. Phys. Chem. Chem. Phys., 20 (2018) 14835.