In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor

Structure analysis of the receptor binding of 2019-nCoV

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Updated understanding of the outbreak of 2019 novel coronavirus (2019‐nCoV) in Wuhan, China

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Emerging coronaviruses: Genome structure, replication, and pathogenesis

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Receptor recognition by novel coronavirus from Wuhan: An analysis based on decade-long structural studies of SARS

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Genomic characterisation and epidemiology of 2019 novel coronavirus: implications for virus origins and receptor binding

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A pneumonia outbreak associated with a new coronavirus of probable bat origin

(2020) Peng Zhou et al.   NATURE

A Novel Coronavirus from Patients with Pneumonia in China, 2019

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Early Transmission Dynamics in Wuhan, China, of Novel Coronavirus–Infected Pneumonia

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

(2020) Renhong Yan et al.   SCIENCE

Functional assessment of cell entry and receptor usage for SARS-CoV-2 and other lineage B betacoronaviruses

(2020) Michael Letko et al.   Nature Microbiology

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

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

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

Why does the novel Coronavirus Spike Protein interact so strongly with the human ACE2? A thermodynamic answer.

(2020) Jones de Andrade et al.   CHEMBIOCHEM

Molecular Dynamics Reveals Complex Compensatory Effects of Ionic Strength on the Severe Acute Respiratory Syndrome Coronavirus 2 Spike/Human Angiotensin-Converting Enzyme 2 Interaction

(2020) Anacleto Silva de Souza et al.   Journal of Physical Chemistry Letters

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

(2019) Ercheng Wang et al.   CHEMICAL REVIEWS

Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules

(2016) Hahnbeom Park et al.   Journal of Chemical Theory and Computation

Middle East Respiratory Syndrome Coronavirus (MERS-CoV) origin and animal reservoir

(2016) Hamzah A. Mohd et al.   Virology Journal

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Structure of MERS-CoV spike receptor-binding domain complexed with human receptor DPP4

(2013) Nianshuang Wang et al.   CELL RESEARCH

Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations

(2012) Junmei Wang et al.   Journal of Chemical Information and Modeling

Isolation of a Novel Coronavirus from a Man with Pneumonia in Saudi Arabia

(2012) Ali M. Zaki et al.   NEW ENGLAND JOURNAL OF MEDICINE

Surveying implicit solvent models for estimating small molecule absolute hydration free energies

(2011) Jennifer L. Knight et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

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