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. 2020 Jul 20;10:11992. doi: 10.1038/s41598-020-68950-y

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© The Author(s) 2020

Open Access This 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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KRAS(G12C)–AMG 510 interactions in the MD simulations. (A) Observed KRAS(G12C)–AMG 510 interactions with the simulations of Full (M1–H166) systems (total of 50 μs simulation data). (B) Observed KRAS(G12C)–AMG 510 interactions with the simulations of NAc (AcT2–H166) systems (total of 25 μs simulation data). Interactions that occur more than 10% of the simulation time are displayed. (C) Ligand root-mean-square deviation (RMSD) in the simulations of Full (M1–H166) systems. (D) Ligand RMSD in the simulations of NAc (AcT2–H166) systems.