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. 2019 May 27;32(7):1374–1383. doi: 10.1021/acs.chemrestox.9b00030

Figure 2.

Figure 2

Scaling of nonbonded interactions of the ligand with respect to λ over the course of NCMC steps. At λ = 1 the ligand is fully interacting, whereas at λ = 0 the interactions of the ligand are turned off completely. The relaxation MD part is not included in this figure. Adapted from Gill et al.33