Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations

Table 2 Free energy contribution of the twenty amino acids and the twenty pairs of amino acids

Amino acid	ΔG [KJ/mol]	+/−	Pair	ΔG [KJ/mol]	+/−
Asp	−388.14	2.87	Ala-Asp	−413.69	4.03
Glu	−356.4	0.82	Ala-Glu	−384.85	2.06
Lys	−294.61	2.34	Ala-Lys	−373.32	2.42
Arg	−270.66	1.31	Ala-Arg	−255.87	1.31
Tyr	−177.3	2.22	Ala-Asn	−235.97	8.07
Trp	−168.78	1.69	Ala-Tyr	−229.8	2.17
Gly	−166.48	0.76	Ala-His	−220.27	3.65
Gln	−166.19	1.15	Ala-Gly	−219.52	1.11
His	−165.46	1.71	Ala-Cys	−218.76	2.7
Ala	−164.27	1.61	Ala-Leu	−218.45	0.77
Asn	−161.24	2.19	Ala-Ala	−218.35	1.49
Leu	−158.99	1.58	Ala-Gln	−217.31	1.47
Val	−157.54	1.74	Ala-Pro	−215.99	0.79
Phe	−157.47	1.18	Ala-Val	−215.68	0.84
Ile	−156.9	1.23	Ala-Ile	−215.08	0.95
Cys	−151.74	1.16	Ala-Ser	−213.13	1.2
Ser	−150.28	0.98	Ala-Phe	−210.77	1.56
Thr	−146.34	0.72	Ala-Trp	−209.8	1.54
Pro	−144.78	1.05	Ala-Met	−207.59	3.6
Met	−138.63	1.58	Ala-Thr	−206.68	1.63

ISSN: 1471-2105