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For-CherRxiv-FMO-RBD-variants-main-and-SI-20210329-2ndver.pdf (1.51 MB)

Fragment Molecular Orbital Based Interaction Analyses on Complexes Between RBD Variants and ACE2

preprint
revised on 29.03.2021, 13:55 and posted on 30.03.2021, 08:00 by Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Shun Kitahara, Yusuke Tachino, Yuji Mochizuki
The spike protein plays an important role in the infection of SARS-CoV-2 to human cells, and the binding affinity of receptor binding domain (RBD) to angiotensin-converting enzyme 2 (ACE2) is of special interest. In this report, we present a series of interaction analyses for the RBD - ACE2 complex (PDB ID: 6M0J) and mutated complexes of UK (B.1.1.7 lineage), South Africa (B1.351) and Brazil (B1.1.248) types, based on the fragment molecular orbital (FMO) calculations. The effects of mutations are investigated in terms of inter-fragment interaction energies (IFIEs), indicating the higher affinities of RBD variants with ACE2.

Funding

Rikkyo SFR

History

Email Address of Submitting Author

fullmoon@rikkyo.ac.jp

Institution

Rikkyo University

Country

Japan

ORCID For Submitting Author

0000-0002-7310-5183

Declaration of Conflict of Interest

There are no conflicts to declare.

Version Notes

1st version, 2021/3/26 JST 2nd version, 2021/3/29 JST

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