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. 2021 Jun 30;3:694347. doi: 10.3389/fmedt.2021.694347

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Copyright © 2021 Giron, Laaksonen and Barroso da Silva.

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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Schematic representation for the two simulation sets of this study. Simulation set 1 represents complexation simulations at constant-pH where the interaction between the S receptor-binding domain (RBD) protein of SARS-CoV-1, 2 and the the new variants (B.1.351, P.1, and the mink variant) with the human receptor angiotensin-converting enzyme II (ACE2) were investigated. Simulation set 2 represents simulations used to estimate the electrostatic stability of whole spike homotrimeric proteins at different conformational states (DDD, UDD, and DUU, respectively) for all solution pHs. Spike wt proteins from SARS-CoV-1, 2 and its B.1.351 (Beta WHO new label) were investigated.