PDB entrya	Membrane widthb
Å	Gnp
kcal/molc	Gelc kcal/mold	Gsol kcal/mole	Gimm kcal/molf	Glip kcal/molg	Gdef kcal/molh	Gtot kcal/moli	
1GRM_1	22	-51.4	19.7	-31.7	3.7	2.3	1.9	-24	
1MAG	21	-49.1	21.9	  -27.2	3.7	2.3	2.4	-19	
1MIC_12	21	-49.0	26.6	-22.4	3.7	2.3	2.4	   -14	
1AV2	20	-47.7	35.5	 -12.2	3.7	2.3	3.0	-3	

Table 2. Effects of gramicidin conformation on the free energy of membrane insertion. aThe PDB identifier of the gramicidin structure used. In cases where multiple NMR conformations are given, the most negative value of DGtot is reported and the extra number following the underscore indicates the conformer number in the PDB entry. bThe width of the hydrocarbon region of the bilayer associated with the most negative value of DGtot. The nonpolarc and electrostaticd contributions to the solvatione free energy. fThe peptide immobilization free energy. gThe lipid perturbation free energy. hThe membrane deformation free energy. iThe total free energy (Eq. 1). The calculations were carried out with a cubic grid of 1293 points, a scale of 3 grid points per ֵ and a pore dielectric constant of 10.