Extending correlation functions of molecular dynamics simulation by Kovalenko–Hirata and Kobryn–Gusarov–Kovalenko closures for monatomic Lennard-Jones solvent and its application to a calculation of solvation-Reference-Cited by-同舟云学术

Extending correlation functions of molecular dynamics simulation by Kovalenko–Hirata and Kobryn–Gusarov–Kovalenko closures for monatomic Lennard-Jones solvent and its application to a calculation of solvation

Published:2021-02-01 Issue:2 Volume:11 Page:025026
ISSN:2158-3226
Container-title:AIP Advances
language:en
Short-container-title:AIP Advances

Author:

Miyata Tatsuhiko¹^ORCID,Nishida Shunsuke¹,Ogasawara Yu¹

Affiliation:

1. Department of Physics, Ehime University, 2-5 Bunkyo-Cho, Matsuyama, Ehime 790-8577, Japan

Funder

Japan Society for the Promotion of Science

Publisher

AIP Publishing

Subject

General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0043388

Reference47 articles.

1. First-Principle Determination of Peptide Conformations in Solvents: Combination of Monte Carlo Simulated Annealing and RISM Theory

2. Free energy calculation using molecular dynamics simulation combined with the three dimensional reference interaction site model theory. I. Free energy perturbation and thermodynamic integration along a coupling parameter

3. Free energy calculation using molecular dynamics simulation combined with the three-dimensional reference interaction site model theory. II. Thermodynamic integration along a spatial reaction coordinate

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