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. 2020 Aug 7;7:182. doi: 10.3389/fmolb.2020.00182

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Copyright © 2020 Fernández-Quintero, Loeffler, Bacher, Waibl, Seidler and Liedl.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Kinetic, thermodynamic and structural analyses of the CDR-H3 loop ensemble in solution. (A) Free energy surface of the naive D44.1 and the matured F10.6.6 Fab in the same coordinate system, including the respective X-ray structures crystallized with and without antigen. The orange and green dots show the bound X-ray structures of the naïve and the matured Fab, respectively, while magenta and blue display the X-ray structures crystallized without antigen. (B) Transition timescales between the different macrostates orientated according to the tICA space including the state probabilities. (C) Substantial decrease of the conformational ensemble of the D44.1 and F10.6.6 antibody upon affinity maturation.