Skip to main content
. 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 4.

Evaluating the LRA contributions of the oxyanion dipoles in subtilisin, and of the two water molecules in water[a].

Fragment < ΔU >C=O < ΔU >C-O− ΔG λ
Subtilisin (K=0.1) −8.3 −12.3 −10.3 2.0
Water (K=0.1) −0.01 −1.5 −0.8 0.75
Water (K=1.0) −1.5 −15.0 −8.2 6.7
[a]

Energies in kcal/mol. Here, < ΔU >C=O and < ΔU >C-O− designate the average, < ΔUC-O− − UC=O > over trajectories where the system (either protein or water) sees the indicated state and λ is the reorganization energy. The results for the water simulations are given with different constraints, where K is the constraint magnitude, in kcal mol−1 Å−2, on the distance between the oxyanion oxygen and the water oxygen. This is necessary since the contribution of the water molecules in water is poorly defined (which is why it only makes sense to examine the total solvation).