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
Published in:Int J Mol Sci
Main Authors: Roy, Dipankar, Kovalenko, Andriy
Format: Artigo
Language:Inglês
Published: MDPI 2021
Subjects:
Review
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC8151972/
https://ncbi.nlm.nih.gov/pubmed/34064655
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms22105061
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