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. 2020 Oct 8;8:573259. doi: 10.3389/fchem.2020.573259

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Copyright © 2020 Santini and Zacharias.

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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Average of 3 MMGBSA binding energy calculations estimated using 250 snapshots retrieved from three intervals (2.5–5.0, 5.0–7.0, and 7.5–10 ns) of MD simulations for the 1cgi, 2nz8, 2hle, and 4dg4 PPI receptors in complex with the cPEPmatch cyclic peptides and interface residues copied from the native complex (purple bar), or using the original cyclic peptide sequence (wild type) from the data base (cyan bar) or alanine substitutions for all interface residues of the cyclic peptide (orange bar).