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. Author manuscript; available in PMC: 2013 Sep 25.
Published in final edited form as: J Phys Org Chem. 2010 Feb 19;23(4):357–369. doi: 10.1002/poc.1678

Figure 12.

Figure 12

Potential energy surfaces for loss of coordination to calcium calculated for (PR)–VR (left), and (PS)–VX (right), calculated using umbrella sampling methods from bound orientations.