Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations-Reference-Cited by-同舟云学术

Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations

Published:2018-12-05 Issue:1 Volume:59 Page:25-30
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Tokiwa Takaki¹²,Nakano Shogo³^ORCID,Yamamoto Yuta⁴,Ishikawa Takeshi⁵^ORCID,Ito Sohei³,Sladek Vladimir⁶^ORCID,Fukuzawa Kaori⁷⁸^ORCID,Mochizuki Yuji⁴⁸^ORCID,Tokiwa Hiroaki⁴^ORCID,Misaizu Fuminori¹^ORCID,Shigeta Yasuteru²⁹^ORCID

Affiliation:

1. Department of Chemistry, Graduate School of Science, Tohoku University, 6-3, Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8578, Japan

2. Department of Physics, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan

3. Graduate Division of Nutritional and Environmental Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan

4. Department of Chemistry, Rikkyo University, 3-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo 171-8501, Japan

5. Department of Molecular Microbiology and Immunology, Graduate School of Biomedical Sciences, Nagasaki University, 1-12-4 Sakamoto, Nagasaki 852-8523, Japan

6. Institute of Chemistry−Centre for Glycomics, Dubravska cesta 9, 84538 Bratislava, Slovakia

7. School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-Ku, Tokyo 142-8501, Japan

8. Institute of Industrial Science, The University of Tokyo, 4-6-1, Komaba, Meguro-ku, Tokyo 153-8505 Japan

9. Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Science and Technology Agency

Rikkyo University

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00649

Reference24 articles.

1. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

2. The Amber biomolecular simulation programs

3. The Fragment Molecular Orbital Method

4. Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors

5. Using the fragment molecular orbital method to investigate agonist–orexin-2 receptor interactions

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