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. 2020 Mar 4;60(3):1302–1316. doi: 10.1021/acs.jcim.9b00945

Figure 7.

Figure 7

Illustration of the ε-core principle. First, the intersection I of molecules with all possible orientations within neighborhood Ui is considered (outlined with dashes). Then ε is defined as min Δr for all Δr such that a model with all balls’ radii reduced by Δr is contained strictly inside I.