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. Author manuscript; available in PMC: 2011 Oct 1.
Published in final edited form as: J Org Chem. 2010 Oct 1;75(19):6391–6401. doi: 10.1021/jo100651s

TABLE 5.

The contribution of the overall environment to the free energy of the C=O fragment[a].

Fragment < ΔU >C=O(np) < ΔU >C=O(p) ΔG
Subtilisin (C=O) −5.0 −10.0 −6.8
Water (C=O) −0.4 −5.8 −2.18
[a]

Energies in kcal/mol. Notation as in Table 4. Here, the reported energies correspond to a change in the residual charges of the indicated system