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. 2021 Oct 15;61(11):5569–5580. doi: 10.1021/acs.jcim.1c00617

Figure 2.

Figure 2

General overview of the presented framework for the enantioselectivity prediction of ω-TAs. The χ1 dihedral was set to fixed values, χ1 = {−180°, −168.75°, −157.50°, ..., +180°}, adding up to 32 independent rotamer libraries per examined ligand.