Table 1.

Free Energy of Transfer from the Bulk Water to Pure Lipid Environment

Fragment	ΔUSC(MC) [kJ/mol]	Fragment	ΔUSC(MC) [kJ/mol]
Side Chain
Ala	−3.5	Leu	−11.7
Arg	+21.0	Lys	+11.8
Asn	+9.6	Met	−6.8
Asp	+23.9	Phe	−14.3
Cys	−2.7	Pro	−7.0
Gln	+6.2	Ser	+5.8
Glu	+19.3	Thr	+4.5
Gly	−1.3	Trp	−13.4
His	+2.2	Tyr	−9.7
Ile	−11.7	Val	−8.7
Main Chain
N-terminus	+9.8	>CH-CONH-	+12.4
C-terminus	+27.1

Free energy of transfer of various fragments, i.e., side- and main chain, N-, and C-termini, from bulk water to pure lipid environment at pH = 7.8. These values were derived from the octanol–water partition coefficients (43) and partially modified in this study (Tables S2 and S3). The value of ΔU^mc for the N(C)-terminus, ΔU^N-term (ΔU^C-term), was evaluated for the system consisting of –NH₃⁺ and –NH₂ (-COOH and –COO^–) in chemical equilibrium at pH = 7.8. Similarly, the values of ΔU^scs for the ionizable side chains were evaluated for the equilibrium system consisting of the protonated and deprotonated side chains.