Table 1

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)

Expected 10A H2O w/ acet w/ citr w/ GBP w/ GBP-Prot
Ca->Ba 65.7 61.4 63.4 64.5 80.9 66.5

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)

expected computed

acetate 0.2 2.0

citrate 0.9 3.1

GBP 6.5 19.5

GBP-Prot 6.5 5.1

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)

expected computed

acetate 0 -0.9

citrate 0 -2.6

GBP 6.3 2.9

GBP-Prot 6.3 -0.5

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	Expected	10A H2O	w/ acet	w/ citr	w/ GBP	w/ GBP-Prot
Ca->Ba	65.7	61.4	63.4	64.5	80.9	66.5
Ca->Mg	-74.7	-77.3	-78.2	-79.9	-74.4	-77.8

	expected	computed
acetate	0.2	2.0
citrate	0.9	3.1
GBP	6.5	19.5
GBP-Prot	6.5	5.1