FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses-Reference-Cited by-同舟云学术

FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses

Published:2024-09-05 Issue: Volume: Page:
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Moriwaki Hirotomo¹^ORCID,Kawashima Yusuke²^ORCID,Watanabe Chiduru¹³^ORCID,Kamisaka Kikuko¹^ORCID,Okiyama Yoshio⁴^ORCID,Fukuzawa Kaori²⁵^ORCID,Honma Teruki¹^ORCID

Affiliation:

1. Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan

2. Department of Physical Chemistry, School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan

3. JST PRESTO, 4-1-8, Honcho, Kawaguchi, Saitama 332-0012, Japan

4. Department of Computational Science, Graduate School of System Informatics, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe, Hyogo 657-8501, Japan

5. Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 565-0871, Japan

Funder

Precursory Research for Embryonic Science and Technology

Japan Agency for Medical Research and Development

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01169

Reference76 articles.

1. Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

2. Fragmentation Methods: A Route to Accurate Calculations on Large Systems

3. Fragment molecular orbital method: an approximate computational method for large molecules

4. Pair interaction energy decomposition analysis

5. Implementation of Pair Interaction Energy DecompositionAnalysis and Its Applications to Protein-Ligand Systems