Molecular simulations of Hofmeister ion pairing and solvation of protein building blocks in aqueous interfacial environments
Timir Hajari
TU Darmstadt
2015
Mechanism of Polymer Collapse in Miscible Good Solvents.
Francisco Rodríguez-Ropero , Timir Hajari , Nico F. A. van der Vegt
Journal of Physical Chemistry B 119 ( 51) 15780 -15788
68
2015
Molecular Simulation Study on Hofmeister Cations and the Aqueous Solubility of Benzene
Pritam Ganguly , Timir Hajari , Nico F. A. van der Vegt
Journal of Physical Chemistry B 118 ( 20) 5331 -5339
8
2014
Enthalpy-Entropy of Cation Association with the Acetate Anion in Water.
Timir Hajari , Pritam Ganguly , Nico F. A. van der Vegt
Journal of Chemical Theory and Computation 8 ( 10) 3804 -3809
13
2012
The effect of urea and taurine osmolytes on hydrophobic association and solvation of methane and neopentane molecules
M.K. Dixit , Timir Hajari , B.L. Tembe
Journal of Molecular Liquids 223 660 -671
1
2016
Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment.
Pritam Ganguly , Timir Hajari , Joan-Emma Shea , Nico F. A. van der Vegt
Journal of Physical Chemistry Letters 6 ( 4) 581 -585
81
2015
Ion pairing and preferential solvation of butylmethylimidazolium chloride ion pair in water-ethanol mixtures by using molecular dynamics simulations
Manjunath D. Meti , Mayank Dixit , Timir Hajari , B.L. Tembe
Chemical Physics Letters 720 107 -112
2019
Peptide backbone effect on hydration free energies of amino Acid side chains
Timir Hajari , Nico F. A. van der Vegt
Journal of Physical Chemistry B 118 ( 46) 13162 -13168
7
2014
Solvation thermodynamics of amino acid side chains on a short peptide backbone
Timir Hajari , Nico F. A. van der Vegt
Journal of Chemical Physics 142 ( 14) 144502
11
2015
Solvation structures of sodium halides in dimethyl sulfoxide (DMSO)–methanol (MeOH) mixtures
M. K. Dixit , Timir Hajari , B. L. Tembe
Molecular Simulation 43 ( 3) 154 -168
2
2017
Water structure around hydrophobic amino acid side chain analogs using different water models.
Timir Hajari , Sanjoy Bandyopadhyay
Journal of Chemical Physics 146 ( 22) 225104 -225104
8
2017
Impact of an Ionic Liquid on Amino Acid Side Chains: A Perspective from Molecular Simulation Studies
Krishna Prasad Ghanta , Souvik Mondal , Timir Hajari , Sanjoy Bandyopadhyay
Journal of Chemical Information and Modeling 63 ( 3) 959 -972
3
2023
Hydrophobic association and solvation of neopentane in urea, TMAO and urea–TMAO solutions
Timir Hajari , Mayank Dixit , Hari OS Yadav
Physical Chemistry Chemical Physics 24 ( 11) 6941 -6957
5
2022
Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pairs in DMSO–Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force Analysis
Mayank Dixit , Timir Hajari , Manjunath D Meti , Srishti Srivastava
The Journal of Physical Chemistry B 128 ( 9) 2168 -2180
1
2024
Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pair in DMSO-Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force Analysis
Manjunath D Meti , Srishti Srivastava , Amar Srivastava , Timir Hajari
2023
Potentials of mean force for the exo and endo solvolysis of 2-norbornyl chloride in water and DMSO: A constrained molecular dynamics study#
Subodh C Tiwari , Timir Hajari , Ashish Sharma , BL Tembe
Journal of Chemical Sciences 124 ( 1) 327 -332
1
2012