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. Author manuscript; available in PMC: 2010 Dec 1.
Published in final edited form as: J Phys Chem B. 2007 Feb 1;111(4):720–730. doi: 10.1021/jp066478s

Figure 6.

Figure 6

Hydrolysis of urea. Enthalpy profiles: red – in the gas phase (PDDG), blue - in implicit solvent (PDDG + GB/SA). In green, the free energy profile from the QM/MM/FEP simulations in explicit TIP4P water. TS structures are shown in Figure 3.