Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices
D Roy, N Blinov, A Kovalenko - The Journal of Physical Chemistry …, 2017 - ACS Publications
Molecular theory of solvation, aka, three-dimensional reference interaction site model theory
of solvation with Kovalenko–Hirata closure relation (3D-RISM-KH), is an accurate and fast …
of solvation with Kovalenko–Hirata closure relation (3D-RISM-KH), is an accurate and fast …
Performance of 3D-RISM-KH in predicting hydration free energy: Effect of solute parameters
D Roy, A Kovalenko - The Journal of Physical Chemistry A, 2019 - ACS Publications
The three-dimensional reference interaction site model molecular solvation theory with the
Kovalenko–Hirata closure relation has been shown to produce excellent solvation …
Kovalenko–Hirata closure relation has been shown to produce excellent solvation …
Effect of molecular orientational correlations on solvation free energy computed by reference interaction site model theory
The effect of molecular orientational correlations on the solvation free energy (SFE) of one-
dimensional and three-dimensional reference interaction site models (1D-and 3D-RISM) is …
dimensional and three-dimensional reference interaction site models (1D-and 3D-RISM) is …
Octanol–water partition coefficient from 3D-RISM-KH molecular theory of solvation with partial molar volume correction
WJ Huang, N Blinov, A Kovalenko - The Journal of Physical …, 2015 - ACS Publications
The octanol–water partition coefficient is an important physical–chemical characteristic
widely used to describe hydrophobic/hydrophilic properties of chemical compounds. The …
widely used to describe hydrophobic/hydrophilic properties of chemical compounds. The …
Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package
S Gusarov, T Ziegler, A Kovalenko - The Journal of Physical …, 2006 - ACS Publications
The three-dimensional reference interaction site model with the closure relation by
Kovalenko and Hirata (3D-RISM-KH) in combination with the density functional theory (DFT) …
Kovalenko and Hirata (3D-RISM-KH) in combination with the density functional theory (DFT) …
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent
D Roy, A Kovalenko - Journal of Computer-Aided Molecular Design, 2019 - Springer
The molecular solvation theory in the form of the Three-Dimensional Reference Interaction
Site Model (3D-RISM) with Kovalenko–Hirata (KH) closure relation is benchmarked for use …
Site Model (3D-RISM) with Kovalenko–Hirata (KH) closure relation is benchmarked for use …
A cavity corrected 3D-RISM functional for accurate solvation free energies
JF Truchon, BM Pettitt, P Labute - Journal of Chemical Theory and …, 2014 - ACS Publications
We show that an Ng bridge function modified version of the three-dimensional reference
interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict …
interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict …
Solvation free-energy pressure corrections in the three dimensional reference interaction site model
V Sergiievskyi, G Jeanmairet, M Levesque… - The Journal of …, 2015 - pubs.aip.org
Solvation free energies are efficiently predicted by molecular density functional theory if one
corrects the overpressure introduced by the usual homogeneous reference fluid …
corrects the overpressure introduced by the usual homogeneous reference fluid …
Molecular theory of solvation: Methodology summary and illustrations
A Kovalenko - arXiv preprint arXiv:1510.06520, 2015 - arxiv.org
Integral equation theory of molecular liquids based on statistical mechanics is quite
promising as an essential part of multiscale methodology for chemical and biomolecular …
promising as an essential part of multiscale methodology for chemical and biomolecular …
Improving the Performance of the Coupled Reference Interaction Site Model− Hyper-netted Chain (RISM− HNC)/Simulation Method for Free Energy of Solvation
H Freedman, L Le, JA Tuszynski… - The Journal of Physical …, 2008 - ACS Publications
The coupled reference interaction site model− hyper-netted chain (RISM-HNC)/simulation
methodology determines solvation free energies as a function of the set of all radial …
methodology determines solvation free energies as a function of the set of all radial …