Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein

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The SARS-CoV-2 virus is responsible for the COVID-19 pandemic the world experience since 2019. The protein responsible for the first steps of cell invasion, the spike protein, has probably received the most attention in light of its central role during infection. Computational approaches are among the tools employed by the scientific community in the enormous effort to study this new affliction. One of these methods, namely molecular dynamics (MD), has been used to characterize the function of the spike protein at the atomic level and unveil its structural features from a dynamic perspective. In this review, we focus on these main findings, including spike protein flexibility, rare S protein conformational changes, cryptic epitopes, the role of glycans, drug repurposing, and the effect of spike protein variants.

Original languageEnglish
Number of pages14
Early online date17 Jul 2022
Publication statusE-pub ahead of print - 17 Jul 2022

Bibliographical note

This is an Open Access article distributed under the terms of the Creative
Commons Attribution License (,
which permits unrestricted use, distribution, and reproduction in any medium,
provided the original work is properly cited.


  • drug repurposing
  • epitope
  • glycans
  • molecular dynamics
  • SARS-CoV-2
  • Spike protein
  • varient


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