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. Author manuscript; available in PMC: 2018 Jul 15.
Published in final edited form as: Bioorg Med Chem Lett. 2017 May 8;27(14):3177–3184. doi: 10.1016/j.bmcl.2017.05.020

Figure 8.

Figure 8

Footprint comparison for the original DOCK pose of #11 (blue), six MD-averaged trajectories of #11 (black) and time-averaged trajectory of the IQLT peptide reference20 (orange) segmented into van der Waals (top) and electrostatic components (bottom). For consistency with Allen et al20 electrostatics were computed without a distant-dependent-dielectric cutoff.