Table 3.

Free energy calculation for Fas binding to CaM bound to TFPs

	CaM (6)	CaM bound to one TFP	CaM bound to two TFPs	CaM bound to four TFPs
Δ EvdW	43.4 ± 4.2	-33.9 ± 6.2	-59.8 ± 5.7	-64.6 ± 8.3
Δ Eelectrostatic	-484.8 ± 53.5	-364.5 ± 52.8	-223.5 ± 39.2	-448.4 ± 36.8
Δ Gsolvation–electrostatic	476.9 ± 49.9	373.9 ± 50.2	245.6 ± 24.0	473.8 ± 42.3
Δ Gsolvation–nopolar	-8.4 ± 0.6	-6.1 ± 0.7	-10.9 ± 1.1	-11.0 ± 0.6
Δ TS	-52.5 ± 2.9	-28.4 ± 2.6	-41.5 ± 3.5	-44.2 ± 4.2
Δ Gbinding	-7.1 ± 4.7	-2.3 ± 1.6	-6.9 ± 3.7	-6.1 ± 2.2
Δ Δ Gbinding		4.9* ± 3.5	0.2 ± 4.2	1.1 ± 3.6

All values in this table were expressed in terms of kcal/mol. ΔE_vdW is the van der Waals energy, ΔE_{electrostatic} is the electrostatic energy, ΔG_{polar–solvation} is the polar solvation energy, ΔG_{nopolar–solvation} is the nonpolar solvation energy, ΔTS is the energy contributed from solute entropy, ΔG_binding is the binding free energy for the complex, and ΔΔG_binding is the relative binding free energies with respect to the complex of Fas and CaM not bound to TFP.

^*Differences are statistically significant (Student's t-test, p<0.05)