A.  Banerjee, Chakrabarty, S., and Bhattacharyya, S. Maitra, ?Interplay between crystallization and glass transition in binary Lennard-Jones mixtures?, Journal of Chemical Physics, vol. 139, no. 10, p. Article No. 104501, 2013.

N. V.  Plotnikoy, B. Prasad, R., Chakrabarty, S., Chu, Z. T., and Warshel, A., ?Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant Ab initio QM/MM free-energy surfaces?, Journal of Physical Chemistry B, vol. 117, no. 42, pp. 12807-12819, 2013.

I.  Kim, Chakrabarty, S., Brzezinski, P., and Warshel, A., ?Modeling gating charge and voltage changes in response to charge separation in membrane proteins?, Proceedings of the National Academy of Sciences of the United States of America, vol. 111, no. 31, pp. 11353-11358, 2014.

S.  Das, Sharma, D. Kumar, Chakrabarty, S., Chowdhury, A., and Gupta, S. Sen, ?Bioactive polymersomes self-assembled from amphiphilic.PPO-glycopolypeptides: synthesis, characterization, and dual-dye encapsulation?, Langmuir, vol. 31, no. 11, pp. 3402-3412, 2015.

V. R.  Hande and Chakrabarty, S., ?Structural order of water molecules around hydrophobic solutes: length-scale dependence and solute-solvent coupling?, Journal of Physical Chemistry B, vol. 119, no. 34, pp. 11346-11357, 2015.

U. Kumar Nandi, Banerjee, A., Chakrabarty, S., and Bhattacharyya, S. Maitra, ?Composition dependence of the glass forming ability in binary mixtures: the role of demixing entropy?, Journal of Chemical Physics, vol. 145, no. 3, p. Article Number: 034503, 2016.

P.  Deb, Haldar, T., Kashid, S. M., Banerjee, S., Chakrabarty, S., and Bagchi, S., ?Correlating Nitrile IR frequencies to local electrostatics quantifies noncovalent interactions of peptides and proteins?, Journal of Physical Chemistry B, vol. 120, no. 17, pp. 4034-4046, 2016.

S.  Bose, Chakrabarty, S., and Ghosh, D., ?Effect of solvation on electron detachment and excitation energies of a green fluorescent protein chromophore variant?, Journal of Physical Chemistry B, vol. 120, no. 19, pp. 4410-4420, 2016.

G.  Bhattacharjee, Choudhary, N., Kumar, A., Chakrabarty, S., and Kumar, R., ?Effect of the amino acid L-histidine on methane hydrate growth kinetics?, Journal of Natural Gas Science and Engineering, vol. 35, pp. 1453-1462, 2016.

V. R.  Hande and Chakrabarty, S., ?Exploration of the presence of bulk-like water in AOT reverse micelles and water-in-oil nanodroplets: the role of charged interfaces, confinement size and properties of water?, Physical Chemistry Chemical Physics, vol. 18, no. 31, pp. 21767-21779, 2016.

N. G.  Chamachi and Chakrabarty, S., ?Replica exchange molecular dynamics study of dimerization in prion protein: multiple modes of interaction and stabilization?, Journal of Physical Chemistry B, vol. 120, no. 30, pp. 7332-7345, 2016.

S.  Bose, Chakrabarty, S., and Ghosh, D., ?Electrostatic origin of the red solvatochromic shift of DFHBDI in RNA spinach?, Journal of Physical Chemistry B, vol. 121, no. 18, pp. 4790-4798, 2017.

A.  Kumawat and Chakrabarty, S., ?Hidden electrostatic basis of dynamic allostery in a PDZ domain?, Proceedings of the National Academy of Sciences of the United States of America, vol. 114, no. 29, pp. E5825-E5834, 2017.

N.  Choudhary, Kushwaha, O. Singh, Bhattacharjee, G., Chakrabarty, S., and Kumar, R., ?Molecular dynamics simulation and experimental study on the growth of methane hydrate in presence of methanol and sodium chloride?, Energy Procedia, vol. 105, pp. 5026-5033, 2017.

A.  Kumawat, Chakrabarty, S., and Kulkarni, K., ?Nucleotide dependent switching in Rho GTPase: conformational heterogeneity and competing molecular interactions?, Scientific Reports, vol. 7, p. Article Number: 45829, 2017.

S. S.  Kuhire, Sharma, P., Chakrabarty, S., and Wadgaonkar, P. P., ?Partially bio-based poly(amide imide)s by polycondensation of aromatic diacylhydrazides based on lignin-derived phenolic acids and aromatic dianhydrides: synthesis, characterization, and computational studies?, Journal of Polymer Science Part A-Polymer Chemistry, vol. 55, no. 21, pp. 3636-3645, 2017.

N. G.  Chamachi and Chakrabarty, S., ?Temperature-induced misfolding in prion protein: evidence of multiple partially disordered states stabilized by non-native hydrogen bonds?, Biochemistry, vol. 56, no. 6, pp. 833-844, 2017.

S. M.  Kashid, Jin, G. Young, Chakrabarty, S., Kim, Y. Sam, and Bagchi, S., ?Two-dimensional infrared spectroscopy reveals cosolvent-composition-dependent crossover in intermolecular hydrogen bond dynamics?, Journal of Physical Chemistry Letters, vol. 8, no. 7, pp. 1604-1609, 2017.

N.  Choudhary, Hande, V. R., Roy, S., Chakrabarty, S., and Kumar, R., ?Effect of sodium dodecyl sulfate surfactant on methane hydrate formation: a molecular dynamics study?, Journal of Physical Chemistry B, vol. 122, no. 25, pp. 6536-6542, 2018.

P.  Sharma, Chakrabarty, S., Roy, S., and Kumar, R., ?Molecular view of CO2 capture by polyethylenimine: role of structural and dynamical heterogeneity?, Langmuir, vol. 34, no. 17, pp. 5138-5148, 2018.

V.  Kumar, Chatterjee, S., Sharma, P., Chakrabarty, S., Avadhani, C. V., and Sivaram, S., ?Soluble polybenzimidazoles with intrinsic porosity: synthesis, structure, properties and processability?, 56Journal of Polymer Science Part A-Polymer Chemistry, vol. 56, no. 10, pp. 1046-1057, 2018.

V. Chandrakan Wakchaure, ,, Goudappagouda,, Ranjeesh, K. Chandran, Chakrabarty, S., Ravindranathan, S., Rajamohanan, P. R., and Babu, S. Santhosh, ?Charge transfer liquid: a stable donor-acceptor interaction in the solvent-free liquid state?, Chemical Communications, vol. 55, no. 63, pp. 9371-9374, 2019.

N.  Choudhary, Chakrabarty, S., Roy, S., and Kumar, R., ?Comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations?, Chemical Physics, vol. 516, pp. 6-14, 2019.

A.  Kumawat and Chakrabarty, S., ?Thermodynamic view of dynamic allostery in a PDZ domain protein?, Biophysical Journal, vol. 116, no. 3, p. 163A, 2019.

N.  Choudhary, Kushwaha, O. Singh, Bhattacharjee, G., Chakrabarty, S., and Kumar, R., ?Macro and molecular level insights on gas hydrate growth in the presence of hofmeister salts?, Industrial & Engineering Chemistry Research, vol. 59, no. 47, pp. 20591-20600, 2020.

V.  Hande, Choudhary, N., Chakrabarty, S., and Kumar, R., ?Morphology and dynamics of self-assembled structures in mixed surfactant systems (SDS plus CAPB) in the context of methane hydrate growth?, Journal of Molecular Liquids, vol. 319, p. 114296, 2020.

A.  Kumawat and Chakrabarty, S., ?Protonation-induced dynamic allostery in PDZ domain: evidence of perturbation-independent universal response network?, Journal of Physical Chemistry Letters, vol. 11, no. 21, pp. 9026-9031, 2020.

V. R.  Hande and Chakrabarty, S., ?How far is ``Bulk Water'' from interfaces? depends on the nature of the surface and what we measure?, Journal of Physical Chemistry B, vol. 126, no. 5, pp. 1125-1135, 2022.

V.  Hande and Chakrabarty, S., ?Size-dependent order-disorder crossover in hydrophobic hydration: comparison between spherical solutes and linear alcohols?, ACS Omega, vol. 7, no. 3, pp. 2671-2678, 2022.