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. Author manuscript; available in PMC: 2014 Jul 18.
Published in final edited form as: J Phys Chem B. 2013 Jul 3;117(28):8322–8329. doi: 10.1021/jp401414y

Figure 3.

Figure 3

(A) The average surface area of PIP2 as calculated by squaring the maximum distance between oxygen atoms on two different phosphomonoester groups. The two histograms come from two separate QM/MM simulations with trajectories of 5 and 10 ps. (B) A comparison between the average surface area in simulations and Langmuir monolayer experiments of PIP2 without a divalent ion present, with calcium, or magnesium. The error bars are the standard deviation of the area. (C) The same data as in panel (B) but the values for calcium and magnesium have been normalized by the experimental or simulation reported average surface area in the absence of divalent ions.