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. 2021 Feb 3;7:607323. doi: 10.3389/fmolb.2020.607323

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Copyright © 2021 Jernigan, Sankar, Jia, Faraggi and Kloczkowski.

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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Ranking by coarse-grained free energies of inhibitor proteins designed against hemagglutinin. Free energies are given on the ordinate axis (arbitrary scale), and the different structures (from the pdb) are indicated along the abscissa. The eight top-ranked structures with favorable free energies can be seen to be HB22, HB36, HB51, HB56, HB65, HB68, HB80, and HB88. This demonstrates the utility of the coarse-grained free energies to computationally screen for favorable structures. The two structures HB36 and HB80 were experimentally shown to be functional.