Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory

Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory

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 molecular simulation techniques. The successful ap...

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Bibliographic Details
Main Authors: Dipankar Roy, Andriy Kovalenko
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:International Journal of Molecular Sciences
Subjects:
molecular solvation theory
three-dimensional reference interaction site model
Kovalenko-Hirata closure
biomolecular simulation
multiple time step MD
protein-ligand binding
Online Access:https://www.mdpi.com/1422-0067/22/10/5061

Internet

https://www.mdpi.com/1422-0067/22/10/5061

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