. 2014 Jun 16;10(8):3459–3472. doi: 10.1021/ct500443v

Table 3. Bulk-Solvent-to-Membrane-Center Transfer Free Energies of Charged Amino Acids Integrated into an α-Helical Conformation Compared with the CHARMM/HDGB Model and the Biological Scale^a.

amino acid	ΔG_transfer^CHARMM (kcal/mol)	ΔG_transfer^PRIMO (kcal/mol)	ΔG_transfer^PRIMO/DHDGB (kcal/mol)	biological scale (kcal/mol)	water to cyclohexane (kcal/mol)
Arg	34.9	38.8	8.9	2.6	14.9
Asp	44.8	44.7	8.7	3.5	8.7
Glu	45.7	50.7	8.4	2.7	6.8
Lys	38.6	42.9	8.1	2.7	5.6

Experimental water to cyclohexane transfer free energies of side chain analogues are also shown. The transfer free energy is computed as the difference between the average solvation free energy at the center of membrane and the average energy in the aqueous environment (ε = 80).

Table 3. Bulk-Solvent-to-Membrane-Center Transfer Free Energies of Charged Amino Acids Integrated into an α-Helical Conformation Compared with the CHARMM/HDGB Model and the Biological Scalea.

Table 3. Bulk-Solvent-to-Membrane-Center Transfer Free Energies of Charged Amino Acids Integrated into an α-Helical Conformation Compared with the CHARMM/HDGB Model and the Biological Scale^a.