Application of reference‐modified density functional theory: Temperature and pressure dependences of solvation free energy-Reference-Cited by-同舟云学术

Application of reference‐modified density functional theory: Temperature and pressure dependences of solvation free energy

Published:2017-11-08 Issue:4 Volume:39 Page:202-217
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Sumi Tomonari¹²^ORCID,Maruyama Yutaka³,Mitsutake Ayori⁴,Mochizuki Kenji¹,Koga Kenichiro¹²

Affiliation:

1. Division of Superconducting and Functional MaterialsResearch Institute for Interdisciplinary Science, Okayama University, 3‐1‐1 Tsushima‐Naka, Kita‐kuOkayama700‐8530 Japan

2. Department of Chemistry, Faculty of ScienceOkayama University, 3‐1‐1 Tsushima‐Naka, Kita‐kuOkayama700‐8530 Japan

3. Co‐Design Team, FLAGSHIP 2020 Project, RIKEN Advanced Institute for Computational Science, 7‐1‐26, Minatojima‐minami‐machiKobe650‐0047 Japan

4. Department of PhysicsKeio University, 3‐14‐1 Hiyoshi, Kohoku‐kuYokohama Kanagawa223–8522 Japan

Funder

Japan Society for the Promotion of Science

PRESTO

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25101

Reference72 articles.

1. Monte Carlo simulation of differences in free energies of hydration

2. Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations

3. Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins

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