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. Author manuscript; available in PMC: 2014 May 24.
Published in final edited form as: J Chem Inf Model. 2013 May 13;53(5):1191–1199. doi: 10.1021/ci4001597

Figure 3.

Figure 3

Figure 3

Figure 3

Structures and torsional energy profiles for the indicated dihedral angles of biaryls 1–30. Blue dots represent the MP2 single point energies and the red solid lines are the OPLS/CM1A energy profiles obtained using the new parameters. The four starred atoms indicate the dihedral angle for which the relative energies are plotted.