<b>Development of an automated fragment molecular orbital (FMO) calculation protocol toward construction of quantum mechanical </b><b>calculation database for large biomolecules </b>-Reference-Cited by-同舟云学术

Development of an automated fragment molecular orbital (FMO) calculation protocol toward construction of quantum mechanical calculation database for large biomolecules

Published:2019-03-22 Issue:0 Volume:19 Page:5-18
ISSN:1347-0442
Container-title:Chem-Bio Informatics Journal
language:en
Short-container-title:CBIJ

Author:

Watanabe Chiduru¹²,Watanabe Hirofumi³,Okiyama Yoshio¹⁴,Takaya Daisuke¹,Fukuzawa Kaori¹⁵,Tanaka Shigenori⁶,Honma Teruki¹

Affiliation:

1. Center for Biosystems Dynamics Research, RIKEN

2. JST, PRESTO

3. Education Center on Computational Science and Engineering, Kobe University

4. National Institute of Health Sciences

5. Department of Physical Chemistry, School of Pharmacy and Pharmaceutical Sciences, Hoshi University

6. Graduate School of System Informatics, Kobe University

Publisher

Chem-Bio Informatics Society

Subject

Biochemistry

Link

https://www.jstage.jst.go.jp/article/cbij/19/0/19_5/_pdf

Reference47 articles.

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2. [2] Fedrov, D. G.; Kitaura, K. The Fragment Molecular Orbital Method: Practical Application to Large Molecular System; CRC Press, 2009.

3. [3] Tanaka, S.; Mochizuki, Y.; Komeiji, Y.; Okiyama, Y.; Fukuzawa, K. Electron-correlated Fragment-molecular-orbital Calculations for Biomolecular and Nano Systems. Phys. Chem. Chem. Phys. 2014, 16, 10310–10344.

4. [4] Fedorov, D. G.; Kitaura, K. Pair interaction energy decomposition analysis. J. Comp. Chem. 2007, 28, 222–237.

5. [5] Tsukamoto, T.; Kato, K.; Kato, A.; Nakano, T.; Mochizuki, Y. et al. Implementation of Pair Interaction Energy Decomposition Analysis and its Applications to Protein–Ligand Systems. J. Comput. Chem. Jpn. 2015, 14, 1–9.

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