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. Author manuscript; available in PMC: 2009 Apr 6.
Published in final edited form as: J Chem Theory Comput. 2008;4(12):2067–2084. doi: 10.1021/ct800330d

FIG. 3.

FIG. 3

SCC-DFTBPR results (energies in kcal/mol) for the first step of the associative pathway for the hydrolysis of monomethyl phosphate (MMP). (a) Two-dimensional potential energy surface from adiabatic mapping calculations in the gas phase using SCC-DFTBPR. (b) Two-dimensional potential of mean force from umbrella sampling in solution using a SCC-DFTBPR/MM model. The ONu stands for the nucleophilic oxygen in water (see Scheme I), the proton transfer coordinate is the antisymmetric stretch that describes the proton transfer between the nucleophilic water and the basic oxygen in MMP.