Table 1.

The solvation free energies of 15 amino acid side-chain analogs calculated with GAFF/AM1-BCC, GAFF-GAAMP, CHARMM27 and CHARMM27-GAAMP, other force fields (AMBER, CHARMM22 and OPLS-AA)⁶⁰ as well as experiment data are shown. Unit is in kcal/mol.

Mol	GAFF/ AM1-BCC	GAFF- GAAMP	CHARMM27	CHARMM27- GAAMP	AMBER	CHARMM22	OPLS-AA	exp
Ala	2.49	2.51	2.31	2.33	2.57	2.44	2.31	1.94
Val	2.42	2.36	1.98	2.06	2.69	2.52	2.59	1.99
Leu	2.42	2.28	2.37	2.40	2.72	2.94	2.69	2.28
Ile	2.43	2.35	2.04	2.13	2.84	2.67	2.73	2.15
Ser	−3.60	−3.74	−4.96	−3.48	−4.37	−4.59	−4.36	−5.06
Thr	−3.62	−3.88	−4.86	−3.53	−3.83	−4.22	−4.11	−4.88
Phe	−1.29	−0.87	−0.53	−1.14	0.10	0.09	−0.54	−0.76
Tyr	−5.86	−6.17	−5.16	−5.82	−4.23	−4.46	−5.25	−6.11
Cys	−0.45	−0.06	−0.52	−1.30	0.11	0.02	−1.59	−1.24
Met	0.04	0.19	0.27	−1.00	0.91	1.08	−1.27	−1.48
Asn	−8.99	−7.96	−8.15	−7.66	−7.80	−7.89	−8.53	−9.68
Gln	−9.03	−7.01	−7.82	−6.77	−7.69	−7.51	−8.4	−9.38
Trp	−7.34	−5.72	−4.57	−5.43	−4.88	−3.57	−4.44	−5.88
Hid	−8.01	−9.47	−10.44	−8.89	−8.43	−10	−8.87	−10.27
Hie	−8.46	−9.03	−10.77	−8.11	−8.98	−10.27	−9.05	−10.27
AUE	0.92	0.85	0.63	0.89	1.22	1.06	0.75