biblio
, “Interplay between crystallization and glass transition in binary Lennard-Jones mixtures”, Journal of Chemical Physics, vol. 139, no. 10, p. Article No. 104501, 2013.
, “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.
, “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.
, “Bioactive polymersomes self-assembled from amphiphilic.PPO-glycopolypeptides: synthesis, characterization, and dual-dye encapsulation”, Langmuir, vol. 31, no. 11, pp. 3402-3412, 2015.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Nucleotide dependent switching in Rho GTPase: conformational heterogeneity and competing molecular interactions”, Scientific Reports, vol. 7, p. Article Number: 45829, 2017.
, “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.
, “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.
, “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.
, “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.
, “Molecular view of CO2 capture by polyethylenimine: role of structural and dynamical heterogeneity”, Langmuir, vol. 34, no. 17, pp. 5138-5148, 2018.
, “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.
, “Charge transfer liquid: a stable donor-acceptor interaction in the solvent-free liquid state”, Chemical Communications, vol. 55, no. 63, pp. 9371-9374, 2019.
, “Comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations”, Chemical Physics, vol. 516, pp. 6-14, 2019.
, “Thermodynamic view of dynamic allostery in a PDZ domain protein”, Biophysical Journal, vol. 116, no. 3, p. 163A, 2019.
, “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.
, “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.
, “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.
, “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.
, “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.