. Author manuscript; available in PMC: 2014 Sep 10.

Published in final edited form as: Proteins. 2013 Jul 22;81(10):1738–1747. doi: 10.1002/prot.24310

Table III.

Thermodynamic properties of p53 binding with MDM2 upon K24N mutation.

	Temperature	FEP (p53TADf)	FEP (p53BEGRf)	ITC
ΔΔG	270 K	1.03 (0.71)	0.54 (0.65)	-
ΔΔG	300 K	0.98 (0.56)	0.93 (0.58)	−0.19 (0.21)
	330 K	0.39 (0.67)	1.01 (0.68)	-
TΔΔS	300 K	3.23 (4.60)	−2.32 (4.45)	0.58 (0.86)
ΔΔH	300 K	4.21 (4.63)	−1.39 (4.49)	0.40 (0.88)

All energy values are evaluated computationally (FEP) and experimentally (ITC), and shown in units of kcal/mol. Errors are in parentheses. The details of the calculation of ΔΔG, ΔΔH, and TΔΔS, and corresponding uncertainties are described in the main text.