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. 2021 Jul 26;11:15162. doi: 10.1038/s41598-021-94602-w

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© The Author(s) 2021

Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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(A) PDF of RBD to ACE2 averaged distance distribution with a histogram and maximum likelihood gaussian distribution fit: calculated from all replicate of each system and are represented in black, lime, orange and blue for models S and I–III respectively. PDF of model D is shown in red. (B) PDF of RBD to H1 averaged distance distribution with a histogram and maximum likelihood gaussian distribution fit: calculated from all simulations of each system and represented in black, lime, orange and blue for models S and I–III respectively. PDF of model D is shown in red. (C) PDF of RBD to H2 averaged distance distribution with a histogram and maximum likelihood gaussian distribution fit: calculated from all simulations of each system and represented in black, lime, orange and blue for models S and I–III respectively. PDF of model D is shown in red. Sampling were done from the last 40 ns of simulations. (D) SASA plots of RBD-ACE2 interface that calculated from all simulations of each system and represented in black, lime, orange and blue for models S and I–III respectively. The SASA plot of model D is shown in red.