ArticleJournal of chemical information and modeling2022
Interaction Analysis of the Spike Protein of Delta and Omicron Variants of SARS-CoV-2 with hACE2 and Eight Monoclonal Antibodies Using the Fragment Molecular Orbital Method.
Article in Journal of chemical information and modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed, 26 citations in OpenAlex.
- D614G reshapes allosteric networks and opening mechanisms of SARS-CoV-2 spikes.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Molecular mechanisms underlying enhanced ACE-2-RBD stability in SARS-CoV-2 variants: The impact of key SARS-CoV-2 RBD mutations.Computational and structural biotechnology reports · 2025Article
- A longitudinal study on SARS-CoV-2 seroconversion, reinfection and neutralisation spanning several variant waves and vaccination campaigns, Heinsberg, Germany, April 2020 to November 2022.Euro surveillance : bulletin Europeen sur les maladies transmissibles = European communicable disease bulletin · 2024Article
- SARS-CoV-2 Delta Variant: Interplay between Individual Mutations and Their Allosteric Synergy.Biomolecules · 2022Article
- Approaching Challenges Posed by SARS-CoV-2 Genetic Variants.Pathogens (Basel, Switzerland) · 2022Article
- A computational evaluation of structural stability of omicron and delta mutations of SARS-CoV-2 spike proteins and human ACE-2 interactions.Informatics in medicine unlocked · 2022Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In the past 2 years, since the emergence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), multiple SARS-CoV-2 variants have emerged. Whenever a new variant emerges, considerable time is required to analyze the binding affinity of the viral surface proteins to human angiotensin-converting enzyme 2 (hACE2) and monoclonal antibodies. To efficiently predict the binding affinities associated with hACE2 and monoclonal antibodies in a short time, herein, we propose a method applying statistical analysis to simulations performed using molecular and quantum mechanics. This method efficiently predicted the trend of binding affinity for the binding of the spike protein of each variant of SARS-CoV-2 to hACE2 and individually to eight commercial monoclonal antibodies. Additionally, this method accurately predicted interaction energy changes in the crystal structure for 10 of 13 mutated residues in the Omicron variant, showing a significant change in the interaction energy of hACE2. S375F was found to be a mutation that majorly changed the binding affinity of the spike protein to hACE2 and the eight monoclonal antibodies. Our proposed analysis method enables the prediction of the binding affinity of new variants to hACE2 or to monoclonal antibodies in a shorter time compared to that utilized by the experimental method.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.