Results 21 to 30 of about 179,504 (276)
Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations. [PDF]
J Chem Theory Comput, 2017 This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local ...
Persson RAX +4 more
europepmc +5 more sources
Journal of Ionic Liquids, 2022 It has been increasingly common to investigate dynamic and thermodynamic properties of green solvents at atomistic scales with molecular simulation.
Zhaoxi Sun +5 more
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Thermodynamics of hydronium and hydroxide surface solvation [PDF]
Chemical Science, 2014 The concentration of hydronium and hydroxide at the water–air interface has been debated for a long time. Recent evidence from a range of experiments and theoretical calculations strongly suggests the water surface to be somewhat acidic. Using novel polarizable models we have performed potential of mean force calculations of a hydronium ion, a ...
Hub, Jochen S. +6 more
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Sublimation/vaporization and solvation enthalpies of monosubstituted pyridine derivatives
Chemical Thermodynamics and Thermal Analysis, 2022 Different sectors, including medicine and display technology, utilize substituted pyridines. To establish the quality of products manufactured from pyridines, chemical thermodynamics of the solvation and evaporation enthalpies of the pyridines are ...
Rawand S. Abdullah, Boris N. Solomonov
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Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities [PDF]
, 2022 Macromolecular recognition and ligand binding are at the core of biological function and drug discovery efforts. Water molecules play a significant role in mediating the protein-ligand interaction, acting as more than just the surrounding medium by ...
Sereina, Riniker +4 more
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Thermo, 2023 3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine of the multiscale methods framework, which also includes molecular simulation techniques.
Dipankar Roy, Andriy Kovalenko
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Solvation and chemical engineering thermodynamics [PDF]
Journal of the Chinese Institute of Chemical Engineers, 2007 Abstract With the continued advances in computational chemistry, solvation calculation from first principle methods is becoming a promising route for phase equilibrium modeling. However, except in a few instances, such an approach has not been widely adopted, which may be a consequence of the abstractness of solvation itself and also of the lack of a
Lin, Shiang-Tai +2 more
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A Thermodynamic Study on the Binding of Polyethyleneglycol 1500 Stearic Acid with Lysozyme
Orbital: The Electronic Journal of Chemistry, 2019 Thermodynamics of the interaction between copolymer of Stearic acid + polyethyleneglycol 1500 mixtures, S1500, with lysozyme was investigated at pH 7.0 and 27 °C in phosphate buffer by isothermal titration calorimetry, ITC.
Mohsen Mohammadian +3 more
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Quantum Chemical Microsolvation by Automated Water Placement
Molecules, 2021 We developed a quantitative approach to quantum chemical microsolvation. Key in our methodology is the automatic placement of individual solvent molecules based on the free energy solvation thermodynamics derived from molecular dynamics (MD) simulations ...
Miguel Steiner +3 more
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Nature Communications, 2023 Liquid-liquid phase separation (LLPS) can drive a multitude of cellular processes by compartmentalizing biological cells via the formation of dense liquid biomolecular condensates, which can function as membraneless organelles.
Saumyak Mukherjee, Lars V. Schäfer
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