Table 1.

Electrostatic Potentials for Continuum Water and Water + Membrane Solvation for Various Systems

System	Vacuum	FFT Total	PCG Total	FFT Rxn	PCG Rxn	FFT Δ	PCG Δ
Quadrapole Water	−0.713	−12.914	−12.930	−12.201	−12.217	NA	NA
Quadrapole Water + Memb.	−0.713	−4.175	−4.133	−3.461	−3.420	8.739	8.797
Aquaporin C-term. Coil Water	−1385.22	−1670.02	−1668.51	−284.797	−283.295	NA	NA
Aquaporin C-term. Coil Water + Memb.	−1385.22	−1587.68	−1587.03	−202.456	−201.814	82.341	81.480
Inf HAFD Water	−1723.99	−2130.11	−2135.61	−406.114	−411.618	NA	NA
Inf HAFD Water + Memb.	−1723.99	−1878.14	−1890.20	−154.143	−166.207	251.971	245.410
Rr LHC Water	−3358.85	−4084.69	−4094.11	−725.843	−735.258	NA	NA
Rr LHC Water + Memb.	−3358.85	−4042.27	−4062.88	−683.419	−704.028	42.424	31.231
SFV MBP Water	−1235.18	−1719.84	−1722.70	−484.655	−487.521	NA	NA
SFV MBP Water + Memb.	−1235.18	−1575.80	−1585.48	−340.616	−350.299	144.039	137.223
OMPX Water	−10584.29	−12219.19	−12270.85	−1634.91	−1686.57	NA	NA
OMPX Water + Memb	−10584.29	−11811.29	−11858.25	−1227.01	−1273.96	407.900	412.606

Results for electrostatic energy calculations with IIM/FFT and FV/PCG for various systems, in kcal/mol. Vacuum energies are shown as reference in the first column. Rxn refers to reaction field energies. The “FFT Δ” and “PCG Δ” columns show the difference between the reaction field energies solvated in water and in water + membrane. All membranes except for the Influenza Hemmagglutination Fusion Domain (Inf HAFD) and the Semiliki Forest Virus Membrane Binding Peptide (SFV MBP) were centered on the protein/peptide. For Inf HAFD and SFV MBP, the membrane was offset by 5 Å in the negative z direction to simulate partial insertion from the top of the membrane rather than transmembrane behavior as with the other systems.