Combination of molecular dynamics method and 3D‐RISM theory for conformational sampling of large flexible molecules in solution
T Miyata, F Hirata - Journal of computational chemistry, 2008 - Wiley Online Library
… (r), which is referred to as the 3D-RISM/KH theory, yields the 3D- distribution function g
urn:x-… molecules. It has been shown that the solvation free energy for the 3D-RISM/KH theory is …
urn:x-… molecules. It has been shown that the solvation free energy for the 3D-RISM/KH theory is …
Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory
D Roy, A Kovalenko - Molecules, 2022 - mdpi.com
… the 3D-RISM-KH molecular solvation theory in modeling the liquid state of seven heterocyclic
ring systems containing N, O, and/or S atoms. The molecules … the 3D-RISM-KH computed …
ring systems containing N, O, and/or S atoms. The molecules … the 3D-RISM-KH computed …
Solvent composition effects on the structural properties of the aβ42 monomer from the 3d-rism-kh molecular theory of solvation
N Blinov, DS Wishart, A Kovalenko - The Journal of Physical …, 2019 - ACS Publications
… The 3D-RISM-KH-based postprocessing methodology employed in this study allows the
computationally efficient assessment of how different solvation factors affect structural balance …
computationally efficient assessment of how different solvation factors affect structural balance …
Efficient treatment of solvation shells in 3D molecular theory of solvation
… even feasible for molecular simulations. In particular, the 3D-RISM-KH theory has been
extensively validated against experimental data for solvation thermochemistry, conformational …
extensively validated against experimental data for solvation thermochemistry, conformational …
Molecular simulations of liquid aliphatic carboxylic acids (C1-C6) using the 3D-RISM-KH molecular solvation theory
D Roy, A Kovalenko - Journal of Molecular Liquids, 2022 - Elsevier
… The reference interaction site model (RISM) of liquids is based on first principle statistical
mechanics of molecular solvation theory. The theoretical framework of RISM was established in …
mechanics of molecular solvation theory. The theoretical framework of RISM was established in …
Molecular theory of solvation: Methodology summary and illustrations
A Kovalenko - arXiv preprint arXiv:1510.06520, 2015 - arxiv.org
… With the partial molar volume correction (or the UC term) re-parameterized accordingly, the
3DRISM-KH theory also provides an excellent agreement with the experimental data for the …
3DRISM-KH theory also provides an excellent agreement with the experimental data for the …
Generalised canonical–isokinetic ensemble: speeding up multiscale molecular dynamics and coupling with 3D molecular theory of solvation
I Omelyan, A Kovalenko - Molecular Simulation, 2013 - Taylor & Francis
… with the KH (3D-RISM-KH) molecular theory of solvation properly accounts for chemical
functionalities by representing in a single formalism both electrostatic and non-polar features of …
functionalities by representing in a single formalism both electrostatic and non-polar features of …
Multisolvent models for solvation free energy predictions using 3D-RISM hydration thermodynamic descriptors
V Subramanian, E Ratkova, D Palmer… - Journal of Chemical …, 2020 - ACS Publications
… RISM for modeling the solvation effects of large molecules has encouraged the use of more
advanced 3D version of RISM theory in … , we performed 3D-RISM calculations with KH, HNC, …
advanced 3D version of RISM theory in … , we performed 3D-RISM calculations with KH, HNC, …
Small molecule hydration energy and entropy from 3D-RISM
… In this work we introduce 3D-RISM as a practical method to calculate solvation enthalpies and
… (even for KH, UC is better). We also recommend against PC+ /3D-RISM for KH, due to the …
… (even for KH, UC is better). We also recommend against PC+ /3D-RISM for KH, due to the …
Application of the approximate 3D-reference interaction site model (RISM) molecular solvation theory to acetonitrile as solvent
D Roy, A Kovalenko - The Journal of Physical Chemistry B, 2020 - ACS Publications
… RISM-KH molecular solvation theory (1D and 3D) to liquid acetonitrile as solvent. The RISM-HNC
theory … parameters in predicting solvation structure, energy, and solvate formation with …
theory … parameters in predicting solvation structure, energy, and solvate formation with …