Table 1.
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.