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. 2022 Oct 5;4:1009451. doi: 10.3389/fmedt.2022.1009451

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© 2022 Valério, Borges-Araújo, Melo, Lousa and Soares.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Two-dimension principal component analysis (PCA) of SARS-CoV-2 RBD conformational dynamics in water. Plots of the first two principal components determined from the Cα backbone of the wt RBD (A) as well as the Alpha (B), Beta (C), Delta (D) and Omicron (E) variants. Basins with k_BT < 3 are numbered in each figure. Snapshots of the lowest energy structures for selected open and closed basins are also shown. The ridge regions of the open and closed snapshots are colored in blue and red, respectively.