Critical Interactions Between the SARS-CoV-2 Spike Glycoprotein and the Human ACE2 Receptor

Structural basis for the recognition of the SARS-CoV-2 by full-length human ACE2

(2020) Renhong Yan et al.   SCIENCE

Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation

(2020) Daniel Wrapp et al.   SCIENCE

Potent binding of 2019 novel coronavirus spike protein by a SARS coronavirus-specific human monoclonal antibody

(2020) Xiaolong Tian et al.   Emerging Microbes & Infections

Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV-2

(2020) Yanxiao Han et al.   ACS Nano

Structural and Functional Basis of SARS-CoV-2 Entry by Using Human ACE2

(2020) Qihui Wang et al.   CELL

Structure, Function, and Antigenicity of the SARS-CoV-2 Spike Glycoprotein

(2020) Alexandra C. Walls et al.   CELL

SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor

(2020) Markus Hoffmann et al.   CELL

Key residues of the receptor binding motif in the spike protein of SARS-CoV-2 that interact with ACE2 and neutralizing antibodies

(2020) Chunyan Yi et al.   Cellular & Molecular Immunology

Identification of a novel coronavirus causing severe pneumonia in human

(2020) Li-Li Ren et al.   CHINESE MEDICAL JOURNAL

SARS‐CoV‐2, an evolutionary perspective of interaction with human ACE2 reveals undiscovered amino acids necessary for complex stability

(2020) Vinicio Armijos‐Jaramillo et al.   Evolutionary Applications

Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening

(2020) Osmair Vital de Oliveira et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? Insights from All-Atoms Simulations

(2020) Angelo Spinello et al.   Journal of Physical Chemistry Letters

Comparing the Binding Interactions in the Receptor Binding Domains of SARS-CoV-2 and SARS-CoV

(2020) Muhamed Amin et al.   Journal of Physical Chemistry Letters

Structure of the SARS-CoV-2 spike receptor-binding domain bound to the ACE2 receptor

(2020) Jun Lan et al.   NATURE

Cell entry mechanisms of SARS-CoV-2

(2020) Jian Shang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular Mechanism of Evolution and Human Infection with SARS-CoV-2

(2020) Jiahua He et al.   Viruses-Basel

The SARS-CoV-2 Exerts a Distinctive Strategy for Interacting with the ACE2 Human Receptor

(2020) Esther S. Brielle et al.   Viruses-Basel

Deep mutational scanning of SARS-CoV-2 receptor binding domain reveals constraints on folding and ACE2 binding

(2020) Tyler N. Starr et al.   CELL

Effect of mutation on structure, function and dynamics of receptor binding domain of human SARS-CoV-2 with host cell receptor ACE2: a molecular dynamics simulations study

(2020) Budheswar Dehury et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations

(2020) Junjie Zou et al.   Journal of Chemical Information and Modeling

Critical Differences between the Binding Features of the Spike Proteins of SARS-CoV-2 and SARS-CoV

(2020) Chen Bai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Does SARS-CoV-2 Bind to Human ACE2 Stronger Than SARS-CoV?

(2020) Hoang Linh Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Neutralizing nanobodies bind SARS-CoV-2 spike RBD and block interaction with ACE2

(2020) Jiangdong Huo et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions

(2020) Yingjie Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The MERS-CoV Receptor DPP4 as a Candidate Binding Target of the SARS-CoV-2 Spike

(2020) Yu Li et al.   iScience

High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein

(2020) Ibrahim E. Awad et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Conformational transition of SARS-CoV-2 spike glycoprotein between its closed and open states

(2020) Mert Gur et al.   JOURNAL OF CHEMICAL PHYSICS

Receptor binding and priming of the spike protein of SARS-CoV-2 for membrane fusion

(2020) Donald J. Benton et al.   NATURE

SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies

(2020) Christopher O. Barnes et al.   NATURE

De novo design of picomolar SARS-CoV-2 miniprotein inhibitors

(2020) Longxing Cao et al.   SCIENCE

An alpaca nanobody neutralizes SARS-CoV-2 by blocking receptor interaction

(2020) Leo Hanke et al.   Nature Communications

Molecular interaction and inhibition of SARS-CoV-2 binding to the ACE2 receptor

(2020) Jinsung Yang et al.   Nature Communications

Quantifying the adhesive strength between the SARS-CoV-2 S-proteins and human receptor and its effect in therapeutics

(2020) Mauricio Ponga   Scientific Reports

Dynamics of the ACE2–SARS-CoV-2/SARS-CoV spike protein interface reveal unique mechanisms

(2020) Amanat Ali et al.   Scientific Reports

An Alternative Binding Mode of IGHV3-53 Antibodies to the SARS-CoV-2 Receptor Binding Domain

(2020) Nicholas C. Wu et al.   Cell Reports

Beyond Shielding: The Roles of Glycans in the SARS-CoV-2 Spike Protein

(2020) Lorenzo Casalino et al.   ACS Central Science

Stabilized coronavirus spikes are resistant to conformational changes induced by receptor recognition or proteolysis

(2018) Robert N. Kirchdoerfer et al.   Scientific Reports

Cryo-EM structure of the SARS coronavirus spike glycoprotein in complex with its host cell receptor ACE2

(2018) Wenfei Song et al.   PLoS Pathogens

Direct and quantitative AFM measurements of the concentration and temperature dependence of the hydrophobic force law at nanoscopic contacts

(2015) Philipp Stock et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Computational Design of New Peptide Inhibitors for Amyloid Beta (Aβ) Aggregation in Alzheimer's Disease: Application of a Novel Methodology

(2013) Gözde Eskici et al.   PLoS One

High-Speed Force Spectroscopy Unfolds Titin at the Velocity of Molecular Dynamics Simulations

(2013) F. Rico et al.   SCIENCE

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Mechanisms of Coronavirus Cell Entry Mediated by the Viral Spike Protein

(2012) Sandrine Belouzard et al.   Viruses-Basel

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKaValues

(2011) Chresten R. Søndergaard et al.   Journal of Chemical Theory and Computation

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

HBonanza: A computer algorithm for molecular-dynamics-trajectory hydrogen-bond analysis

(2011) Jacob D. Durrant et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Comparing experimental and computational alanine scanning techniques for probing a prototypical protein–protein interaction

(2010) Richard T. Bradshaw et al.   PROTEIN ENGINEERING DESIGN & SELECTION

Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases

(2010) Ly Le et al.   PLoS Computational Biology

Molecular dynamics simulation of antimicrobial peptide arenicin-2: β-Hairpin stabilization by noncovalent interactions

(2009) Athanassios Stavrakoudis et al.   BIOPOLYMERS

Zipping and Unzipping of Adenylate Kinase: Atomistic Insights into the Ensemble of Open↔Closed Transitions

(2009) Oliver Beckstein et al.   JOURNAL OF MOLECULAR BIOLOGY

Computational Insights into the Mechanism of Ligand Unbinding and Selectivity of Estrogen Receptors

(2009) Jie Shen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Steered Molecular Dynamics Simulations Reveal the Likelier Dissociation Pathway of Imatinib from Its Targeting Kinases c-Kit and Abl

(2009) Li-Jun Yang et al.   PLoS One

Unbinding of Nicotine from the Acetylcholine Binding Protein:  Steered Molecular Dynamics Simulations

(2008) Xinli Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B