Table IV.
Results for the ET coupling matrix (TDA) calculations using the pathway algorithm. <TDA> and SD are the average and standard deviation of the obtained coupling values in eV along the MD simulation. Through bonds TDA is the predicted coupling if only through bonds ET is allowed. Relative <TDA> are the relative average coupling values with respect to Tyr-Cys-containing peptides. In the first column Y and C represent Tyr andCys residues, respectively.
| Starting Peptide |
Through bonds TDA | <TDA> | SD | Relative <TDA> |
Relative Cys-Cys peptide amounta MPO, H2O2+NaNO2 |
|
|---|---|---|---|---|---|---|
| Y●C− | 6.1−10−3 (10 bonds) | 6.1×10−3 | 1×10−4 | 1 | 1 | 1 |
| Y−C● | 6.1×10−3 (10 bonds) | 6.5×10−3 | 2.4×10−3 | 1 | ||
| Y●AC− | 1.3×10−3 (13 bonds) | 1.7×10−3 | 1.3×10−3 | 0.28 | 0.64 | 0.81 |
| Y−AC● | 1.3×10− (13 bonds) | 7.0×10−3 | 12×10−3 | 1.08 | ||
| Y●A2C− | 2.8×10−4 (16 bonds) | 2.4×10−3 | 5.7×10−3 | 0.39 | 0.41 | 0.37 |
| Y−A2C● | 2.8×10−4 (16 bonds) | 1.6×10−3 | 3×10−3 | 0.25 | ||
| Y●A4C− | 1.3×10−5 (22 bonds) | 1.5×10−3 | 4.8×10−3 | 0.25 | 0.20 | 0.19 |
| Y−A4C● | 1.3×10−5 (22 bonds) | 1.6×10−4 | 3×10−4 | 0.02 | ||
RelativeCys-Cys (disulfide) peptide amounts were taken from Table II of the work of Zhang et al. (16) as determined by HPLC separation and UV detection, after reactions of the corresponding peptides with myeloperoxidase (MPO) plus H2O2 in the absence (MPO, H2O2) or presence (+NaNO2) of sodium nitrite.