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

Angelo Spinello; Andrea Saltalamacchia; Alessandra Magistrato

doi:10.26434/chemrxiv.12091260.v2

Biological and Medicinal Chemistry

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

16 April 2020, Version 2

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Abstract

The latest outbreak of a new pathogenic coronavirus (SARS-CoV-2) is provoking a global health, economic and societal crisis. All-atom simulations enabled us to uncover the key molecular traits underlying the high affinity of SARS-CoV-2 spike glycoprotein towards its human receptor, providing a rationale to its high infectivity. Harnessing this knowledge can boost developing effective medical countermeasures to fight the current global pandemic.

Keywords

SARS-CoV-2

COVID-19

molecular dynamics

molecular recognition

vaccine design

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