Exploring conformational landscapes and binding mechanisms of convergent evolution for the SARS-CoV-2 spike Omicron variant complexes with the ACE2 receptor using AlphaFold2-based structural ensembles and molecular dynamics simulations-Reference-Cited by-同舟云学术

Exploring conformational landscapes and binding mechanisms of convergent evolution for the SARS-CoV-2 spike Omicron variant complexes with the ACE2 receptor using AlphaFold2-based structural ensembles and molecular dynamics simulations

Published:2024 Issue:25 Volume:26 Page:17720-17744
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Raisinghani Nishank¹,Alshahrani Mohammed¹^ORCID,Gupta Grace¹,Xiao Sian²^ORCID,Tao Peng²^ORCID,Verkhivker Gennady¹³^ORCID

Affiliation:

1. Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA

2. Department of Chemistry, Center for Research Computing, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, Texas, 75275, USA

3. Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA 92618, USA

Abstract

. AlphaFold-based approaches for prediction of protein states and molecular dynamics simulations are integrated to characterize conformational ensembles and binding mechanisms of the SARS-CoV-2 spike Omicron variants with the host receptor ACE2.

Funder

National Institutes of Health

Chapman University

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01372G

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