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. Author manuscript; available in PMC: 2020 Dec 1.
Published in final edited form as: J Comput Aided Mol Des. 2019 Sep 25;33(12):1021–1029. doi: 10.1007/s10822-019-00223-x

Fig. 2.

Fig. 2

The substructures used in the parallel transition map shown in Figure 1. The atom D in substructure D is an alchemical atom with gaff2 atom type of s6.