Table 3.
Electron transition energies of selected models at cam-B3LYP/6-31g(d) level. CT state energies are emphasized with a bold font.
| Case | Added Residues | Electronic State | Energy, eV (nm) | ELUMO (eV) | f |
|---|---|---|---|---|---|
| 1 | His-195 | S1 (π-π*, nicotinamide) | 3.087 (402) | −0.139 | 0.067 |
| S2 (n-π*, oxamate) | 4.102 (302) | 0 | |||
| 2 | H+(oxamic acid) + His-195 | S1 (π-π*, CT) | 3.094 (401) | −1.804 | 0.080 |
| S2 ((π-π*, nicotinamide) | 3.209 (386) | 0.059 | |||
| 3 | Arg-171 | S1 (π-π*, nicotinamide) | 3.271 (379) | −0.384 | 0.053 |
| S2 (n-π*, oxamate) | 4.238 (293) | 0 | |||
| S5 (π-π*, CT) | 5.297 (234) | 0.101 | |||
| 4 | Arg-171 + Thr246 | S1 (π-π*, nicotinamide) | 3.261 (380) | −0.631 | 0.057 |
| S2 (n-π*, oxamate) | 4.227 (293) | 0 | |||
| S5 (π-π*, CT) | 4.827 (257) | 0.058 | |||
| 5 | Arg-171 + His-195 | S1 (π-π*, nicotinamide) | 3.186 (389) | −0.816 | 0.068 |
| S2 (π-π*, CT) | 4.333 (286) | 0.060 | |||
| 6 | Arg-171 + His-195 + Thr-246 | S1 (π-π*, nicotinamide) | 3.180 (390) | −0.985 | 0.075 |
| S2 (π-π*, CT) | 4.008 (309) | 0.056 | |||
| 7 | Arg-171 + His-195 + Thr-246 + Asn-140 | S1 (π-π*, nicotinamide) | 3.276 (380) | −1.222 | 0.062 |
| S2 (π-π*, CT) | 3.740 (332) | 0.055 | |||
| 8 | Full binding | S1 (π-π*, CT) | 3.167 (391) | −1.859 | 0.085 |
| S2 (π-π*, nicotinamide) | 3.265 (380) | 0.090 |