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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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MMGBSA binding free energy calculations estimated using 250 snapshots retrieved from 2.5 to 5.0, 5.0 to 7.0, and 7.5 to 10 ns of two independent MD simulation productions for each of the studied systems (A) 1cgi, (B) 2hle, (C) 2nz8, and (D) 4dg3. The average binding free energy for each case is shown as a dashed line along the graphs.