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. Author manuscript; available in PMC: 2020 May 28.
Published in final edited form as: J Chem Inf Model. 2018 Sep 10;59(5):2264–2273. doi: 10.1021/acs.jcim.8b00427

Figure 5:

Figure 5:

Frequency of loop-loop contacts in A3Bctd simulations. White indicates infrequent contacts, and black indicates contacts 50% of the time or more. Contacts are defined as a closest heavy atom distance of < 4 angstroms.