J, 2021 The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones.
Dipankar Roy, Andriy Kovalenko
doaj +4 more sources
Molecular theory of solvation: Methodology summary and illustrations [PDF]
Condensed Matter Physics, 2015 Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution.
A. Kovalenko
doaj +5 more sources
Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory. [PDF]
Int J Mol Sci, 2021 The statistical mechanics-based 3-dimensional reference interaction site model with the Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an essential part of a multiscale modeling framework, covering a vast region of ...
Roy D, Kovalenko A.
europepmc +3 more sources
Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory [PDF]
Molecules, 2022 The 3D-reference interaction site model (3D-RISM) molecular solvation theory in combination with the Kovalenko–Hirata (KH) closure is extended to seven heterocyclic liquids to understand their liquid states and to test the performance of the theory in ...
Dipankar Roy, Andriy Kovalenko
doaj +2 more sources
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
doaj +3 more sources
Solvation of Complex Surfaces via Molecular Density Functional Theory [PDF]
Journal of Chemical Physics, 2012 We show that classical molecular density functional theory, here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a fully molecular level, the solvation of complex surfaces and interfaces by polar solvents.
Benjamin Rotenberg +2 more
exaly +6 more sources
Modeling Molecular and Ionic Absolute Solvation Free Energies With Quasichemical Theory Bounds [PDF]
Journal of Chemical Physics, 2008 A recently developed statistical mechanical quasichemical theory (QCT) has led to significant insights into solvation phenomena for both hydrophilic and hydrophobic solutes. The QCT exactly partitions solvation free energies into three components: (1) Inner-shell chemical, (2) outer-shell packing, and (3) outer-shell long-ranged contributions.
Thomas Beck, David M. Rogers
exaly +4 more sources
Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations
Chemistry, 2022 Molecular motors convert light and thermal energies into mechanical work, offering good opportunities to design novel molecular devices. Among them, molecular motors alternate a photoisomerization and a thermal helix inversion to achieve unidirectional ...
Jin Wen, Meifang Zhu, Leticia González
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Molecular modeling of trifluoromethanesulfonic acid for solvation theory [PDF]
Fluid Phase Equilibria, 1998 Five pages (LaTeX) and four figures. Thirteenth Symposium on Thermophysical Properties, NIST, Boulder, CO USA, June 22 - 27, 1997.
Paddison, Stephen J. +3 more
openaire +2 more sources
Structural Stability Analysis of Proteins Using End-to-End Distance: A 3D-RISM Approach
J, 2022 The stability of a protein is determined from its properties and surrounding solvent. In our previous study, the total energy as a sum of the conformational and solvation free energies was demonstrated to be an appropriate energy function for evaluating ...
Yutaka Maruyama, Ayori Mitsutake
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