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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 5.

Figure 5

Potential of mean force (PMF) for removal of one water molecule ligand from the first solvation shell of the Mg ion. PMFs for the Mg-like ion models with the reduced electric charge are shown respectively in blue for qMg = 1.3e, in red for qMg = 1.4e, and in green for qMg = 1.5e The US/WHAM simulations of Mg-like ion in bulk water were performed using AMBER force field with TIP3P water as described in text.