Computational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory-Reference-Cited by-同舟云学术

Computational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory

Published:2022-05-18 Issue:11 Volume:62 Page:2889-2898
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Yoshida Norio¹²^ORCID,Maruyama Yutaka³,Mitsutake Ayori³^ORCID,Kuroda Akiyoshi⁴,Fujiki Ryo¹,Kanemaru Kodai¹,Okamoto Daisuke¹,Kobryn Alexander E.⁵,Gusarov Sergey⁵^ORCID,Nakano Haruyuki¹^ORCID

Affiliation:

1. Department of Chemistry, Graduate School of Science, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, Fukuoka 819-0395, Japan

2. Department of Complex Systems Science, Graduate School of Informatics, Furo-cho, Chikusa-Ward, Nagoya 464-8601, Japan

3. Department of Physics, School of Science and Technology, Meiji University, 1-1-1 Higashi-Mita, Tama-ku, Kanagawa, Kawasaki 214-8571, Japan

4. RIKEN Center for Computational Science, 7-1-26, Minatojima-Minami-Machi, Chuo-ku, Hyogo, Kobe 650-0047, Japan

5. Nanotechnology Research Centre, National Research Council Canada, 11421 Saskatchewan Drive NW, Edmonton AB T6G 2M9, Canada

Funder

Strategic International Collaborative Research Program

Japan Society for the Promotion of Science

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.2c00192

Reference46 articles.

1. Coronavirus biology and replication: implications for SARS-CoV-2

2. Tracking Changes in SARS-CoV-2 Spike: Evidence that D614G Increases Infectivity of the COVID-19 Virus

3. Key Interacting Residues between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation

4. Quantitative analysis of ACE2 binding to coronavirus spike proteins: SARS-CoV-2 vs. SARS-CoV and RaTG13

5. Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex

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