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. 2017 Aug 15;7:8145. doi: 10.1038/s41598-017-08414-y

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© The Author(s) 2017

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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Generation of cognate and non-cognate antibody–antigen complexes. The starting structures for cognate models (blue) are the crystal complexes, while the starting non-cognate models are generated by superimposing the V_L–V_H framework of the non-cognate antibody (red) on the cognate antibody in the crystal complex. A customized version of RosettaDock’s high-resolution stage is then used to generate an ensemble of models focused around the epitope for discrimination.