ArticleThe journal of physical chemistry. B2021
Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates.
Article in The journal of physical chemistry. B, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 33 citations in OpenAlex.
- SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study.The journal of physical chemistry. B · 2024Article
- Staying Ahead of the Game: How SARS-CoV-2 has Accelerated the Application of Machine Learning in Pandemic Management.BioDrugs : clinical immunotherapeutics, biopharmaceuticals and gene therapy · 2023Review
- Diagnostics and analysis of SARS-CoV-2: current status, recent advances, challenges and perspectives.Chemical science · 2023Review
- Early warning of emerging infectious diseases based on multimodal data.Biosafety and health · 2023Review
- A computationally designed ACE2 decoy has broad efficacy against SARS-CoV-2 omicron variants and related viruses in vitro and in vivo.Communications biology · 2023Article
- Force-tuned avidity of spike variant-ACE2 interactions viewed on the single-molecule level.Nature communications · 2022Article
- Large interfacial relocation in RBD-ACE2 complex may explain fast-spreading property of Omicron.Journal of molecular structure · 2022Article
- The SARS-CoV-2 Delta (B.1.617.2) variant with spike N501Y mutation in the shadow of Omicron emergence.Heliyon · 2022Article
- Article
- Computation of the Binding Energies between Human ACE2 and Spike RBDs of the Original Strain, Delta and Omicron Variants of the SARS-CoV-2: A DFT Simulation Approach.Advanced theory and simulations · 2022Article
- SARS-CoV-2 Omicron Variant Binds to Human Cells More Strongly than the Wild Type: Evidence from Molecular Dynamics Simulation.The journal of physical chemistry. B · 2022Article
- An Update on Severe Acute Respiratory Syndrome Coronavirus 2 Diversity in the US National Capital Region: Evolution of Novel and Variants of Concern.Clinical infectious diseases : an official publication of the Infectious Diseases Society of America · 2022Article
- In silico investigations of heparin binding to SARS-CoV-2 variants with a focus at the RBD/ACE2 interface.Process biochemistry (Barking, London, England) · 2022Article
- Generalized Methodology for the Quick Prediction of Variant SARS-CoV-2 Spike Protein Binding Affinities with Human Angiotensin-Converting Enzyme II.The journal of physical chemistry. B · 2022Article
- Engineered ACE2 decoy mitigates lung injury and death induced by SARS-CoV-2 variants.Nature chemical biology · 2022Article
- Identifying the Hot Spot Residues of the SARS-CoV-2 Main Protease Using MM-PBSA and Multiple Force Fields.Life (Basel, Switzerland) · 2021Article
- Spike residue 403 affects binding of coronavirus spikes to human ACE2.Nature communications · 2021Article
- ACE2-based decoy receptors for SARS coronavirus 2.Proteins · 2021Review
- Possible Link between Higher Transmissibility of Alpha, Kappa and Delta Variants of SARS-CoV-2 and Increased Structural Stability of Its Spike Protein and hACE2 Affinity.International journal of molecular sciences · 2021Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
A recently identified variant of SARS-CoV-2 virus, known as the United Kingdom (UK) variant (lineage B.1.1.7), has an N501Y mutation on its spike protein. SARS-CoV-2 spike protein binds with angiotensin-converting enzyme 2 (ACE2), a key protein for the viral entry into the host cells. Here, we report an efficient computational approach, including the simple energy minimizations and binding free energy calculations, starting from an experimental structure of the binding complex along with experimental calibration of the calculated binding free energies, to rapidly and reliably predict the binding affinities of the N501Y mutant with human ACE2 (hACE2) and recently reported miniprotein and hACE2 decoy (CTC-445.2) drug candidates. It has been demonstrated that the N501Y mutation markedly increases the ACE2-spike protein binding affinity (
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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.