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. 2021 Mar 2;11:4951. doi: 10.1038/s41598-021-84329-z

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© The Author(s) 2021

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 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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Flexible docking predicts shell-targeting peptide interactions and relative binding strength. (A) Schematic of combined computational and experimental workflow. (B) For some peptides, force-field docking found top-scoring TP conformations with sufficient ionic (black arrow) and hydrophobic (yellow arrow) interactions to bind encapsulin (green check mark). For others (red X), insufficient interactions were found to expect binding. The binding surface of T3 crosses two subunits (protomers separated by yellow dash).