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. Author manuscript; available in PMC: 2014 May 14.
Published in final edited form as: J Chem Theory Comput. 2013 May 14;9(5):2339–2354. doi: 10.1021/ct400154j

Figure 3.

Figure 3

Torsion profiles for ε and ζ dihedrals derived herein (εζOL1, red) compared with the reference MP2/CBS curves (green) and ff99bsc0 results (black). Solvation energies are included in both the QM and MM calculations (PBE/LP/COSMO and PB, respectively). The energies are offset to the canonical (BI) minimum. Two scans are provided for each torsion: one with the second torsion constrained at its BI value (left panels) and the other with the second torsion constrained at its BII value (right panels).