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. 2021 Jun 1;11:11406. doi: 10.1038/s41598-021-90907-y

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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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(a) Total energy and binding energy profiles with the center-of-mass distance between Apt_EpA and EpCAM for CG_Case1 during the NEB process. (b) The slice plane views of water bead distribution within 10 Å from Apt_EpA. Morphologies I to IV correspond to structures as labelled in the NEB profile. The Apt_EpA, EpCAM, water beads surrounding Apt_EpA and water beads surrounding EpCAM are marked in green, dark blue, dark gray, and light gray, respectively.