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. Author manuscript; available in PMC: 2012 Oct 27.
Published in final edited form as: J Comput Chem. 2011 Apr 27;32(10):2119–2126. doi: 10.1002/jcc.21794

Figure 2.

Figure 2

This figure shows the structures of model compounds used to develop charge and torsion parameters. (A) Model Compound A represents the benzene to piperidine ring linkage in Org27569 and was used for development of charge parameters for the nitrogen (N3) and its surrounding atoms (C14, C20 (H19/H20) and C21 (H21/H22)). (B) Model Compound B represents the indole to amide linkage in which a pyrrole ring replaces the larger indole moiety. This model compound was used in torsion parameter development. (C) Model Compound C represents the benzene to piperidine ring linkage where the two methyls were restrained to the position that they would occupy in a piperidine ring. This model compound was used in torsion parameter development. (D) Model Compound D represents the ethyl linker between the amide group and benzene ring. This model compound was used in torsion parameter development.