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. Author manuscript; available in PMC: 2012 Oct 8.
Published in final edited form as: J Phys Chem B. 2007 Nov 3;111(47):13419–13435. doi: 10.1021/jp074285e

Figure 2.

Figure 2

Sample model molecules. A bound model ligand and receptor are shown in yellow and green, respectively. The model molecules represent portions of a biological ligand-receptor interface. The spheres marked with ‘*’ on the receptor were allowed to bear charge in the numerical simulations. All ligand atoms could bear charge.