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. Author manuscript; available in PMC: 2017 Feb 6.
Published in final edited form as: J Phys Chem B. 2015 Jul 31;119(32):10275–10286. doi: 10.1021/acs.jpcb.5b01295

Figure 6.

Figure 6

(a) Potential of mean force of the removal of a H2O ligand in bulk water (dissociative mechanism of the ligand exchange). The line colors are as follows: AMBER10 force-field is shown in green, AMOEBA with the Thole coefficient of 0.39 is shown purple, AMOEBA with the Thole coefficient 0.095 is light blue and AMOEBA with variable polarizability (this work) is shown in red. (b) Potential of mean force for insertion of an extra H2O ligand into the Mg2+ first solvation shell in bulk water (associative mechanism of ligand exchange). Simulations in both parts a and b were performed using the US method as described in the text. Colors are the same as in part a.