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
- 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.
- 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.
- 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.
- 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.
- 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.
- P. Khatua and S. Bandyopadhyay, In silico studies of the early stages of aggregation of Aβ42 peptides. J. Chem. Sci., 129 (2017) 899.
- 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.
- 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.
- 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.
- 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.
- 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.