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. Author manuscript; available in PMC: 2011 Jun 2.
Published in final edited form as: J Am Chem Soc. 2010 Jun 2;132(21):7549–7555. doi: 10.1021/ja102714u

Table 3.

Electrostatic and van der Waals interaction energiesa between the substrate and KSI for different states along the reaction pathway.

KSI Electrostatic van der Waals
Reactant Intermediate Product Reactant Intermediate Product
WT −30 −101 −27 −26 −24 −26
D99L −24 −84 −23 −26 −25 −25
Y14F −27 −91 −23 −26 −25 −27
Y14F/D99L −19 −83 −21 −26 −24 −25
a

Interaction energies given in kcal/mol.