Table 1) Perturbation Results

a) The actual perturbation energies for mutations from Ca++- >Mg++ and Ca++->Ba++ which reflect the free enrgy change as one goes from each system with Ca++ present to the other ion. These are the average of eight runs, four in each direction, as described in text.

dG of hydration (in Kcal)
Expected10A H2Ow/ acetw/ citr w/ GBPw/ GBP-Prot
Ca->Ba65.761.463.464.580.966.5
Ca->Mg-74.7-77.3-78.2-79.9-74.4-77.8

b) Table of dG of binding for the Ca++->Ba++ mutation for each fo the four systems, derived from both experimental and computational results for comparison.

ddG's for Ca->Ba (in Kcal)
expectedcomputed
acetate0.22.0
citrate0.93.1
GBP6.519.5
GBP-Prot6.55.1

c) Table of dG of binding for the Ca++->Mg++ mutation for each fo the four systems, derived from both experimental and computational results for comparison.

ddG's for Ca->Mg (in Kcal)
expectedcomputed
acetate0-0.9
citrate0-2.6
GBP6.32.9
GBP-Prot6.3-0.5

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