. Author manuscript; available in PMC: 2010 Jun 4.

Published in final edited form as: J Phys Chem B. 2009 Jun 4;113(22):7950–7964. doi: 10.1021/jp900308y

Table 6.

Total energy, entropy, and free energy (in kcal/mol) at T=300 K and their differences between the free and bound microstates

	E_total	TS_total	F_total	F_sum
N_water =160 n_s=80 double integration
Free	−1980.7 ± 2		−105.4 ± 4	−45.3 ± 4
Bound	−1961.7 ± 2		−102.3 ± 4	−43.8 ± 4
Free-bound	ΔE_total	TΔS_total	ΔF_total	ΔF_sum
	−19.0 ± 2	−15.9 ± 4	−3.1 ± 2.5	−1.5 ± 2
N_water =180 n_s=80 double integration
Free	−2154.8 ± 1		−101.6 ± 6	−43.1 ± 5
Bound	−2159.5 ± 1		−98.0 ± 9	−38.8 ± 8
Free-bound	ΔE_total	TΔS_total	ΔF_total	ΔF_sum
	+4.7 ± 2	+8.3 ± 1.5	−3.6 ± 4	−4.3 ± 4

E_total (eq 1) and ΔE_total (eq 24) are the total energy and its difference for the free and bound microstates. F_total is the sum of the loop and water free energies and its difference is ΔF_total (eq 26); F_sum = F_total +TS_loop (F_total and F_sum are defined up to an additive constant). TΔS_total (eq 28) is obtained from ΔE_total − ΔE_total. For information on the statistical error see Table 5 and the text.