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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 6.

Figure 6

The free energy of total deprotonation of the PIP2 phosphomonoester groups using QM/MM US simulations. The insets show the initial configuration, with proton H51 bound to the 5-phosphate, an intermediate structure with proton H51 bound to the 4-phosphate, and the final configuration with proton H51 (blue) forming a hydronium ion and water molecules hydrogen bonding (black dashed line) with the PIP2 phosphomonoester groups.