Table 2. Various Components of the BFE (kcal mol^–1) Evaluated by the MM/GBSA Method between the p53–MDM2 Complex^a.

	p53–MDM2		MDM2		p53		Δ
	average	std. dev. (±)	average	std. dev. (±)	average	std. dev. (±)	average	std. dev. (±)
VDW	–776.69	12.17	–638.49	11.02	–65.47	3.10	–72.72	5.38
ELE	–7415.31	32.88	–5970.25	31.26	–1015.38	16.09	–429.68	16.07
GB	–1177.75	24.57	–1244.09	23.12	–390.48	12.80	456.82	16.43
GBSUR	40.87	0.84	40.68	0.82	10.96	0.19	–10.76	0.38
GAS	–8192.00	34.49	–6608.75	31.12	–1080.85	16.19	–502.41	18.49
GBSOL	–1136.88	24.19	–1203.41	22.76	–379.52	12.82	446.06	16.19
GBTOT	–9328.88	26.38	–7812.16	23.31	–1460.37	7.37	–56.35	4.64
TSTRA	16.06	0.00	15.93	0.00	14.29	0.00	–14.16	0.00
TSTRO	15.93	0.00	15.76	0.00	13.17	0.01	–13.01	0.01
TSVIB	1138.95	2.35	973.43	2.87	141.41	1.16	24.11	3.65
TSTOT	1170.94	2.36	1005.12	2.87	168.87	1.16	–3.06	3.66
ΔGbind								–53.29

^aElectrostatic energy (ELE); van der Waals contribution (VDW); total gas phase energy (GAS); nonpolar contribution to the solvation free energy (GBSUR); the electrostatic contribution to the solvation free energy (GB); sum of nonpolar and polar contributions to solvation (GBSOL); final estimated BFE (GBTOT); translational energy (TSTRA); rotational energy (TSROT); vibrational energy (TSVIB), total entropic contribution (TSTOT); and BFE (ΔG_bind).