| Year |
Citation |
Score |
| 2023 |
Moral R, Paul S. Influence of salt and temperature on the self-assembly of cyclic peptides in water: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 36723368 DOI: 10.1039/d2cp05160e |
0.346 |
|
| 2023 |
Mitra A, Chattaraj KG, Paul S. Elucidating the Hydrotropic Mechanism of the Antagonistic Salt PPhCl. The Journal of Physical Chemistry. B. PMID 36653942 DOI: 10.1021/acs.jpcb.2c07892 |
0.398 |
|
| 2022 |
Devi M, Paul S. The chaotropic effect of ions on the self-aggregating propensity of Whitlock's molecular tweezers. Physical Chemistry Chemical Physics : Pccp. 24: 14452-14471. PMID 35661176 DOI: 10.1039/d2cp00033d |
0.38 |
|
| 2022 |
Paul R, Bera S, Devi M, Paul S. Inhibition of Aβ Peptide Aggregation by Small Molecules and Their Permeation through POPC Lipid Bilayer: Insight from Molecular Dynamics Simulation Study. Journal of Chemical Information and Modeling. PMID 35306811 DOI: 10.1021/acs.jcim.1c01366 |
0.323 |
|
| 2021 |
Paul R, Mitra A, Paul S. Phase separation property of a hydrophobic deep eutectic solvent-water binary mixture: A molecular dynamics simulation study. The Journal of Chemical Physics. 154: 244504. PMID 34241334 DOI: 10.1063/5.0052200 |
0.473 |
|
| 2021 |
Chattaraj KG, Paul S. The miscibility and solubility of uric acid and vitamin C in the solution phase and their structural alignment in the solid-liquid interface. Physical Chemistry Chemical Physics : Pccp. PMID 34227626 DOI: 10.1039/d1cp01504d |
0.305 |
|
| 2020 |
Paul S, Paul S. In silico study of osmolytic effects of choline-O-sulfate on urea induced unfolding of Trp-cage mini-protein: An atomistic view from replica exchange molecular dynamics simulation. Archives of Biochemistry and Biophysics. 108484. PMID 32883513 DOI: 10.1016/J.Abb.2020.108484 |
0.346 |
|
| 2020 |
Pal S, Roy R, Paul S. Potential of Natural Deep Eutectic Solvent, Glyceline, in the Thermal Stability of the Trp-Cage Mini-Protein. The Journal of Physical Chemistry. B. PMID 32790388 DOI: 10.1021/Acs.Jpcb.0C03501 |
0.413 |
|
| 2020 |
Pal S, Paul S. Understanding The Role of Reline, a Natural DES, on Temperature-Induced Conformational Changes of C-Kit G-Quadruplex DNA: A Molecular Dynamics Study. The Journal of Physical Chemistry. B. PMID 32207949 DOI: 10.1021/Acs.Jpcb.0C00644 |
0.331 |
|
| 2020 |
Chattaraj KG, Paul R, Paul S. Switching of Self-Assembly to Solvent-Assisted Assembly of Molecular Motor: Unveiling the Mechanisms of Dynamic Control on Solvent Exchange. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32024360 DOI: 10.1021/Acs.Langmuir.9B03718 |
0.405 |
|
| 2019 |
Paul R, Paul S. Computational Study of Encapsulation of Polyaromatic Hydrocarbons by Endo-Functionalized Receptors in Non-Polar Medium. Journal of Chemical Information and Modeling. PMID 31880935 DOI: 10.1021/Acs.Jcim.9B00799 |
0.345 |
|
| 2019 |
Pal S, Paul S. ATP Controls the Aggregation of Aβ Peptides. The Journal of Physical Chemistry. B. PMID 31830415 DOI: 10.1021/Acs.Jpcb.9B10175 |
0.342 |
|
| 2019 |
Paul S, Paul S. The Conformational Stability of Terminal Helices of λ-repressor Protein in Aqueous Dodine and Choline-O-sulfate Solutions. International Journal of Biological Macromolecules. PMID 31783075 DOI: 10.1016/J.Ijbiomac.2019.11.013 |
0.393 |
|
| 2019 |
Chattaraj KG, Paul S. Inclusion of Theobromine Modifies Uric Acid Aggregation with Possible Changes in Melamine-Uric Acid Clusters Responsible for Kidney Stones. The Journal of Physical Chemistry. B. PMID 31715106 DOI: 10.1021/Acs.Jpcb.9B08487 |
0.418 |
|
| 2019 |
Paul S, Paul S. Inhibitory Effect of Choline-O-Sulfate on the Aβ Peptide Aggregation : A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry. B. PMID 30935198 DOI: 10.1021/Acs.Jpcb.9B02727 |
0.368 |
|
| 2019 |
Chattaraj KG, Paul S. How does temperature modulate the structural properties of aggregated melamine in aqueous solution-An answer from classical molecular dynamics simulation. The Journal of Chemical Physics. 150: 064501. PMID 30769974 DOI: 10.1063/1.5066388 |
0.468 |
|
| 2019 |
Chattaraj KG, Paul S. Underlying mechanistic insights into the structural properties of melamine and uric acid complexes with compositional variation under ambient conditions The Journal of Chemical Physics. 151: 054503. DOI: 10.1063/1.5094220 |
0.349 |
|
| 2019 |
Pal S, Paul S. Effect of Hydrated and Nonhydrated Choline Chloride–Urea Deep Eutectic Solvent (Reline) on Thrombin-Binding G-quadruplex Aptamer (TBA): A Classical Molecular Dynamics Simulation Study The Journal of Physical Chemistry C. 123: 11686-11698. DOI: 10.1021/Acs.Jpcc.9B01111 |
0.359 |
|
| 2019 |
Paul R, Paul S. How does the complexation ability between host endo-functionalized molecular tube and strongly hydrophilic guest molecules in water depend on guest concentration? Journal of Molecular Liquids. 283: 507-514. DOI: 10.1016/J.Molliq.2019.03.072 |
0.501 |
|
| 2019 |
Naik PK, Paul S, Banerjee T. Physiochemical Properties and Molecular Dynamics Simulations of Phosphonium and Ammonium Based Deep Eutectic Solvents Journal of Solution Chemistry. 48: 1046-1065. DOI: 10.1007/S10953-019-00903-0 |
0.513 |
|
| 2018 |
Pal S, Paul S. Conformational deviation of Thrombin binding G-quadruplex aptamer (TBA) in presence of divalent cation Sr: A classical molecular dynamics simulation study. International Journal of Biological Macromolecules. 121: 350-363. PMID 30308284 DOI: 10.1016/J.Ijbiomac.2018.09.102 |
0.343 |
|
| 2018 |
Paul S, Paul S. How Does Aqueous Choline-O-Sulfate Solution Nullify the Action of Urea in Protein Denaturation? Journal of Chemical Information and Modeling. PMID 30074776 DOI: 10.1021/Acs.Jcim.8B00395 |
0.367 |
|
| 2018 |
Chattaraj KG, Paul S. Understanding of Structure and Thermodynamics of Melamine Association in Aqueous Solution From a Unified Theoretical and Experimental Approach. Journal of Chemical Information and Modeling. PMID 30040417 DOI: 10.1021/Acs.Jcim.8B00231 |
0.414 |
|
| 2018 |
Paul R, Paul S. Synergistic host-guest hydrophobic and hydrogen bonding interactions in the complexation between endo-functionalized molecular tube and strongly hydrophilic guest molecules in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 20: 16540-16550. PMID 29872790 DOI: 10.1039/C8Cp01502C |
0.464 |
|
| 2018 |
Naik PK, Mohan M, Banerjee T, Paul S, Goud VV. Molecular Dynamic Simulations for the Extraction of Quinoline from Heptane in the Presence of Low Cost Phosphonium Based Deep Eutectic Solvent. The Journal of Physical Chemistry. B. PMID 29543459 DOI: 10.1021/Acs.Jpcb.7B10914 |
0.488 |
|
| 2018 |
Borgohain G, Paul S. The opposing effect of urea and high pressure on the conformation of the protein β-hairpin: A molecular dynamics simulation study Journal of Molecular Liquids. 251: 378-384. DOI: 10.1016/J.Molliq.2017.12.054 |
0.392 |
|
| 2018 |
Borgohain G, Paul S. Atomistic level understanding of the stabilization of protein Trp cage in denaturing and mixed osmolyte solutions Computational and Theoretical Chemistry. 1131: 78-89. DOI: 10.1016/J.Comptc.2018.03.013 |
0.512 |
|
| 2017 |
Das S, Paul S. Hydrotropic Solubilization of Sparingly Soluble Riboflavin Drug Molecule in Aqueous Nicotinamide Solution. The Journal of Physical Chemistry. B. PMID 28825492 DOI: 10.1021/Acs.Jpcb.7B05774 |
0.503 |
|
| 2017 |
Das S, Paul S. The Hydrotropic Action of Cationic Hydrotrope p-Toluidinium Chloride on the Solubility of Sparingly Soluble Gliclazide Drug Molecule: A Computational Study. Journal of Chemical Information and Modeling. PMID 28530396 DOI: 10.1021/Acs.Jcim.7B00182 |
0.529 |
|
| 2017 |
Borgohain G, Mandal B, Paul S. Molecular dynamics approach to understand the denaturing effect of a millimolar concentration of dodine on a λ-repressor and counteraction by trehalose. Physical Chemistry Chemical Physics : Pccp. PMID 28489086 DOI: 10.1039/C6Cp08289K |
0.467 |
|
| 2017 |
Borgohain G, Paul S. Temperature-mediated switching of protectant-denaturant behavior of trimethylamine-N-oxide and consequences on protein stability from a replica exchange molecular dynamics simulation study Molecular Simulation. 43: 52-64. DOI: 10.1080/08927022.2016.1233546 |
0.424 |
|
| 2017 |
Naik PK, Paul S, Banerjee T. Liquid Liquid Equilibria measurements for the extraction of poly aromatic nitrogen hydrocarbons with a low cost Deep Eutectic Solvent: Experimental and theoretical insights Journal of Molecular Liquids. 243: 542-552. DOI: 10.1016/J.Molliq.2017.08.044 |
0.313 |
|
| 2017 |
Borgohain G, Paul S. Folding/unfolding of protein Trp cage in aqueous osmolyte solutions under polar confinement Journal of Molecular Liquids. 233: 431-441. DOI: 10.1016/J.Molliq.2017.03.030 |
0.432 |
|
| 2017 |
Borgohain G, Paul S. Effect of nonpolar confinement on protein Trp cage conformation in aqueous osmolyte solutions Journal of Molecular Liquids. 231: 174-184. DOI: 10.1016/J.Molliq.2017.01.101 |
0.394 |
|
| 2017 |
Mohan M, Naik PK, Banerjee T, Goud VV, Paul S. Solubility of glucose in tetrabutylammonium bromide based deep eutectic solvents: Experimental and molecular dynamic simulations Fluid Phase Equilibria. 448: 168-177. DOI: 10.1016/J.Fluid.2017.05.024 |
0.41 |
|
| 2016 |
Sharma B, Paul S. Action of Caffeine as an Amyloid Inhibitor in the Aggregation of Aβ16-22 Peptide. The Journal of Physical Chemistry. B. PMID 27487451 DOI: 10.1021/Acs.Jpcb.6B03892 |
0.349 |
|
| 2016 |
Das S, Paul S. Computer Simulation Studies of the Mechanism of Hydrotrope Assisted Solubilization of Sparingly Soluble Drug Molecule. The Journal of Physical Chemistry. B. PMID 26982198 DOI: 10.1021/Acs.Jpcb.5B11902 |
0.501 |
|
| 2016 |
Borgohain G, Paul S. Model Dependency of TMAO's Counteracting Effect Against Action of Urea: Kast Model vs. Osmotic Model of TMAO. The Journal of Physical Chemistry. B. PMID 26876571 DOI: 10.1021/Acs.Jpcb.5B10968 |
0.46 |
|
| 2016 |
Paul S. Can trimethylamine-N-oxide act to influence the self-aggregation of tert-butyl alcohol? Molecular Physics. 114: 2098-2107. DOI: 10.1080/00268976.2016.1179808 |
0.536 |
|
| 2016 |
Sharma B, Kalita S, Paul A, Mandal B, Paul S. The role of caffeine as an inhibitor in the aggregation of amyloid forming peptides: a unified molecular dynamics simulation and experimental study Rsc Advances. 6: 78548-78558. DOI: 10.1039/C6Ra17602J |
0.355 |
|
| 2016 |
Sharma B, Paul S. Role of caffeine as an inhibitor in aggregation of hydrophobic molecules: A molecular dynamics simulation study Journal of Molecular Liquids. 224: 930-939. DOI: 10.1016/J.Molliq.2016.10.086 |
0.489 |
|
| 2016 |
Naik PK, Dehury P, Paul S, Banerjee T. Evaluation of Deep Eutectic Solvent for the selective extraction of toluene and quinoline at T = 308.15 K and p = 1 bar Fluid Phase Equilibria. 423: 146-155. DOI: 10.1016/J.Fluid.2016.04.018 |
0.403 |
|
| 2015 |
Das S, Paul S. The Mechanism of Hydrotropic Action of Hydrotrope Sodium Cumene Sulfonate on the Solubility of Di-t-Butyl-Methane: A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry. B. PMID 26684411 DOI: 10.1021/Acs.Jpcb.5B09668 |
0.573 |
|
| 2015 |
Paul S, Paul S. Investigating the Counteracting Effect of Trehalose on Urea-Induced Protein Denaturation Using Molecular Dynamics Simulation. The Journal of Physical Chemistry. B. 119: 10975-88. PMID 26147245 DOI: 10.1021/Acs.Jpcb.5B01457 |
0.504 |
|
| 2015 |
Paul S, Paul S. Exploring the Counteracting Mechanism of Trehalose on Urea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry. B. PMID 26115143 DOI: 10.1021/Acs.Jpcb.5B01576 |
0.533 |
|
| 2015 |
Sharma B, Paul S. Understanding the Role of Temperature Change and the Presence of NaCl Salts on Caffeine Aggregation in Aqueous Solution: From Structural and Thermodynamics Point of View. The Journal of Physical Chemistry. B. 119: 6421-32. PMID 25933221 DOI: 10.1021/Jp512336N |
0.451 |
|
| 2015 |
Das S, Paul S. Exploring molecular insights into aggregation of hydrotrope sodium cumene sulfonate in aqueous solution: a molecular dynamics simulation study. The Journal of Physical Chemistry. B. 119: 3142-54. PMID 25602712 DOI: 10.1021/Jp512282X |
0.516 |
|
| 2015 |
Paul S, Paul S. Molecular insights into the role of aqueous trehalose solution on temperature-induced protein denaturation. The Journal of Physical Chemistry. B. 119: 1598-610. PMID 25558880 DOI: 10.1021/Jp510423N |
0.49 |
|
| 2015 |
Paul S. Influence of temperature on the solvation of N-methylacetamide in aqueous trehalose solution: A molecular dynamics simulation study Journal of Molecular Liquids. 211: 986-999. DOI: 10.1016/J.Molliq.2015.08.024 |
0.54 |
|
| 2014 |
Paul S. Trehalose induced modifications in the solvation pattern of N-methylacetamide Journal of Physical Chemistry B. 118: 1052-1063. PMID 24423002 DOI: 10.1021/Jp407782X |
0.539 |
|
| 2014 |
Paul S, Paul S. Effects of the temperature and trehalose concentration on the hydrophobic interactions of a small nonpolar neopentane solute: a molecular dynamics simulation study Rsc Advances. 4: 34267-34280. DOI: 10.1039/C4Ra03678F |
0.521 |
|
| 2013 |
Sharma B, Paul S. Effects of dilute aqueous NaCl solution on caffeine aggregation. The Journal of Chemical Physics. 139: 194504. PMID 24320336 DOI: 10.1063/1.4830414 |
0.541 |
|
| 2013 |
Paul S. The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation study Journal of Chemical Physics. 139. PMID 23901994 DOI: 10.1063/1.4816521 |
0.554 |
|
| 2013 |
Sarma R, Paul S. Interactions of S-peptide analogue in aqueous urea and trimethylamine-N-oxide solutions: a molecular dynamics simulation study. The Journal of Chemical Physics. 139: 034504. PMID 23883044 DOI: 10.1063/1.4813502 |
0.474 |
|
| 2013 |
Sarma R, Paul S. Trimethylamine-N-oxide's effect on polypeptide solvation at high pressure: a molecular dynamics simulation study. The Journal of Physical Chemistry. B. 117: 9056-66. PMID 23802905 DOI: 10.1021/Jp405202J |
0.509 |
|
| 2013 |
Sarma R, Paul S. Exploring the molecular mechanism of trimethylamine-N-oxide's ability to counteract the protein denaturing effects of urea. The Journal of Physical Chemistry. B. 117: 5691-704. PMID 23586614 DOI: 10.1021/Jp401750V |
0.538 |
|
| 2013 |
Sarma R, Paul S. Crucial importance of water structure modification on trimethylamine N-oxide counteracting effect at high pressure. The Journal of Physical Chemistry. B. 117: 677-89. PMID 23268746 DOI: 10.1021/Jp311102V |
0.466 |
|
| 2012 |
Sarma R, Paul S. Effect of trimethylamine-N-oxide on pressure-induced dissolution of hydrophobic solute. The Journal of Chemical Physics. 137: 114503. PMID 22998267 DOI: 10.1063/1.4752104 |
0.551 |
|
| 2012 |
Sarma R, Paul S. The effect of aqueous solutions of trimethylamine-N-oxide on pressure induced modifications of hydrophobic interactions. The Journal of Chemical Physics. 137: 094502. PMID 22957576 DOI: 10.1063/1.4748101 |
0.537 |
|
| 2012 |
Paul S, Patey GN. Influence of urea on tert-butyl alcohol aggregation in aqueous solutions. The Journal of Physical Chemistry. B. 116: 4991-5001. PMID 22480288 DOI: 10.1021/Jp300792P |
0.546 |
|
| 2012 |
Sarma R, Paul S. The effect of pressure on the hydration structure around hydrophobic solute: a molecular dynamics simulation study. The Journal of Chemical Physics. 136: 114510. PMID 22443780 DOI: 10.1063/1.3694834 |
0.556 |
|
| 2012 |
Sarma R, Paul S. Association of small hydrophobic solute in presence of the osmolytes urea and trimethylamine-N-oxide. The Journal of Physical Chemistry. B. 116: 2831-41. PMID 22300285 DOI: 10.1021/Jp2104402 |
0.568 |
|
| 2012 |
Sarma R, Paul S. Effect of pressure on the solution structure and hydrogen bond properties of aqueous N-methylacetamide Chemical Physics. 407: 115-123. DOI: 10.1016/J.Chemphys.2012.09.014 |
0.491 |
|
| 2011 |
Sarma R, Paul S. Hydrophobic interactions in presence of osmolytes urea and trimethylamine-N-oxide. The Journal of Chemical Physics. 135: 174501. PMID 22070300 DOI: 10.1063/1.3655672 |
0.546 |
|
| 2010 |
Paul S. Liquid–vapour interfaces of aqueous trimethylamine-N-oxide solutions: A molecular dynamics simulation study Chemical Physics. 368: 7-13. DOI: 10.1016/J.Chemphys.2009.11.017 |
0.608 |
|
| 2009 |
Biyani N, Paul S. Hydrophobic interactions in water-trimethylamine-N-oxide solutions: the effects of pressure. The Journal of Physical Chemistry. B. 113: 9644-5. PMID 19569639 DOI: 10.1021/Jp904703C |
0.455 |
|
| 2008 |
Paul S, Patey GN. Hydrophobic interactions in urea-trimethylamine-N-oxide solutions. The Journal of Physical Chemistry. B. 112: 11106-11. PMID 18683967 DOI: 10.1021/Jp803956S |
0.511 |
|
| 2008 |
Paul S, Chandra A. Structure and dynamics of water at liquid–vapour interfaces covered by surfactant monolayers of neutral stearic acid and charged stearate ions Journal of Molecular Liquids. 140: 33-38. DOI: 10.1016/J.Molliq.2008.01.006 |
0.756 |
|
| 2007 |
Paul S, Chandra A. Structure, dynamics, and the free energy of solute adsorption at liquid-vapor interfaces of simple dipolar systems: molecular dynamics results for pure and mixed Stockmayer fluids. The Journal of Physical Chemistry. B. 111: 12500-7. PMID 17927243 DOI: 10.1021/Jp075240G |
0.738 |
|
| 2007 |
Paul S, Patey GN. The influence of urea and trimethylamine-N-oxide on hydrophobic interactions. The Journal of Physical Chemistry. B. 111: 7932-3. PMID 17580863 DOI: 10.1021/Jp0733668 |
0.513 |
|
| 2007 |
Paul S, Patey GN. Structure and interaction in aqueous urea-trimethylamine-N-oxide solutions. Journal of the American Chemical Society. 129: 4476-82. PMID 17373796 DOI: 10.1021/Ja0685506 |
0.543 |
|
| 2006 |
Paul S, Patey GN. Why tert-butyl alcohol associates in aqueous solution but trimethylamine-N-oxide does not. The Journal of Physical Chemistry. B. 110: 10514-8. PMID 16722761 DOI: 10.1021/Jp0609378 |
0.526 |
|
| 2005 |
Paul S, Chandra A. Hydrogen Bond Properties and Dynamics of Liquid-Vapor Interfaces of Aqueous Methanol Solutions. Journal of Chemical Theory and Computation. 1: 1221-31. PMID 26631666 DOI: 10.1021/Ct050098D |
0.78 |
|
| 2005 |
Paul S, Chandra A. Molecular dynamics study of the liquid-vapor interface of acetonitrile: equilibrium and dynamical properties. The Journal of Physical Chemistry. B. 109: 20558-64. PMID 16853661 DOI: 10.1021/Jp055047R |
0.725 |
|
| 2005 |
Paul S, Chandra A. Liquid-vapor interfacial properties of water-ammonia mixtures: dependence on ammonia concentration. The Journal of Chemical Physics. 123: 174712. PMID 16375562 DOI: 10.1063/1.2107428 |
0.771 |
|
| 2005 |
Paul S, Chandra A. Liquid-vapor interfaces of water-acetonitrile mixtures of varying composition. The Journal of Chemical Physics. 123: 184706. PMID 16292920 DOI: 10.1063/1.2102892 |
0.774 |
|
| 2004 |
Paul S, Chandra A. Binding of hydrogen bonding solutes at liquid–vapour interfaces of molecular fluids Chemical Physics Letters. 400: 515-519. DOI: 10.1016/J.Cplett.2004.10.144 |
0.767 |
|
| 2004 |
Paul S, Chandra A. Hydrogen bond dynamics at vapour–water and metal–water interfaces Chemical Physics Letters. 386: 218-224. DOI: 10.1016/J.Cplett.2003.12.120 |
0.726 |
|
| 2003 |
Paul S, Chandra A. Liquid−Vapor Interfaces of Simple Electrolyte Solutions: Molecular Dynamics Results for Ions in Stockmayer Fluids The Journal of Physical Chemistry B. 107: 12705-12712. DOI: 10.1021/Jp0302820 |
0.732 |
|
| 2003 |
Paul S, Chandra A. Dynamics of water molecules at liquid–vapour interfaces of aqueous ionic solutions: effects of ion concentration Chemical Physics Letters. 373: 87-93. DOI: 10.1016/S0009-2614(03)00537-2 |
0.768 |
|
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