ArticleProteins2021
Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor.
Article in Proteins, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers, 1 of them a synthesis that pooled it.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
28 citing papers in PubMed, 1 synthesis or guideline pooled it, 37 citations in OpenAlex.
- Oro-facial mucocutaneous manifestations of Coronavirus Disease-2019 (COVID-19): A systematic review.PloS one · 2022Pooled it
- Glycan-binding properties of SARS-CoV-2 spike proteins: interactions with aminoglycoside antibiotics.Scientific reports · 2026Article
- Development and Application of a Pseudovirus-Based Assay for Modelling SARS-CoV-2 Spike Protein Mediated Drug Screening.International journal of molecular sciences · 2026Article
- Effectiveness of dolutegravir in moderate severity COVID-19 patients: A single-center, randomized, double-blind, placebo-controlled trial.BioImpacts : BI · 2025Article
- Structural Adaptation of Secondary p53 Binding Sites on MDM2 and MDMX.Journal of molecular biology · 2024Article
- The Role of Extracellular Vesicles in Pandemic Viral Infections.Journal of microbiology (Seoul, Korea) · 2024Review
- Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments.Science advances · 2024Article
- Many Roles of Carbohydrates: A Computational Spotlight on the Coronavirus S Protein Binding.ACS applied bio materials · 2024Review
- Polarizable AMOEBA Model for Simulating MgJournal of chemical information and modeling · 2024Article
- Machine learning and protein allostery.Trends in biochemical sciences · 2023Review
- Detection of COVID-19-related biomarkers by electrochemical biosensors and potential for diagnosis, prognosis, and prediction of the course of the disease in the context of personalized medicine.Analytical and bioanalytical chemistry · 2023Review
- Polymer modification of SARS-CoV-2 spike protein impacts its ability to bind key receptor.European polymer journal · 2023Article
- Review
- Identifying promising druggable binding sites and their flexibility to target the receptor-binding domain of SARS-CoV-2 spike protein.Computational and structural biotechnology journal · 2023Article
- The Development of Pharmacophore Models for the Search of New Natural Inhibitors of SARS-CoV-2 Spike RBD-ACE2 Binding Interface.Molecules (Basel, Switzerland) · 2022Article
- Electrostatic Interactions Are the Primary Determinant of the Binding Affinity of SARS-CoV-2 Spike RBD to ACE2: A Computational Case Study of Omicron Variants.International journal of molecular sciences · 2022Article
- ACE2 N-glycosylation modulates interactions with SARS-CoV-2 spike protein in a site-specific manner.Communications biology · 2022Article
- Longitudinal antibody titer, avidity, and neutralizing responses after SARS-CoV-2 infection.Heliyon · 2022Article
- Regional Association between Mean Air Temperature and Case Numbers of Multiple SARS-CoV-2 Lineages throughout the Pandemic.Viruses · 2022Article
- SARS-CoV-2 electrochemical immunosensor based on the spike-ACE2 complex.Analytica chimica acta · 2022Article
Corrections and comments
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Authors and funding
6 authors at 3 institutions in 2 countries.
Funding
Abstract
Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has caused substantially more infections, deaths, and economic disruptions than the 2002-2003 SARS-CoV. The key to understanding SARS-CoV-2's higher infectivity lies partly in its host receptor recognition mechanism. Experiments show that the human angiotensin converting enzyme 2 (ACE2) protein, which serves as the primary receptor for both CoVs, binds to the receptor binding domain (RBD) of CoV-2's spike protein stronger than SARS-CoV's spike RBD. The molecular basis for this difference in binding affinity, however, remains unexplained from X-ray structures. To go beyond insights gained from X-ray structures and investigate the role of thermal fluctuations in structure, we employ all-atom molecular dynamics simulations. Microseconds-long simulations reveal that while CoV and CoV-2 spike-ACE2 interfaces have similar conformational binding modes, CoV-2 spike interacts with ACE2 via a larger combinatorics of polar contacts, and on average, makes 45% more polar contacts. Correlation analysis and thermodynamic calculations indicate that these differences in the density and dynamics of polar contacts arise from differences in spatial arrangements of interfacial residues, and dynamical coupling between interfacial and non-interfacial residues. These results recommend that ongoing efforts to design spike-ACE2 peptide blockers will benefit from incorporating dynamical information as well as allosteric coupling effects.
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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.