Article
Molecular dynamics simulations of the spike trimeric ectodomain of the SARS-CoV-2 Omicron variant: structural relationships with infectivity, evasion to immune system and transmissibility.
Journal of biomolecular structure & dynamics - 1 Nov 2023
de Souza Anacleto Silva, Amorim Vitor Martins de Freitas, de Souza Robson Francisco, Guzzo Cristiane Rodrigues
Abstract excerpt
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Omicron is currently the most prevalent SARS-CoV-2 variant worldwide. Herein, we calculated molecular dynamics simulations of the trimeric spikeWT and SpikeBA.1 for 300 ns. Our results show that SpikeBA.1 has more conformational flexibility than SpikeWT. Our principal component analysis (PCA) allowed us to observe a broader spectrum of different...
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