Table 1.
The calculated SORCI+Q first vertical excited state absorption wavelengths (λ) in nm, oscillator (f) and rotatory (R) strengths in au and difference in the ground- (S0) and excited state (S1) dipole moments (Δμ) of the PSB11 chromophore in the gas-phase (QM-only) and protein (QM/MM) environments of monkey RH1, monkey green- and red-sensitive visual pigments at QM/MM optimized geometries. The experimental values for monkey RH1, green- and red-sensitive pigments are taken from reference 33 and values for bovine RH1 and A292S mutant pigments are taken from reference 52.
| Monkey Visual Pigments |
First Vertical Excited State (S0→S1) Properties |
||||||
|---|---|---|---|---|---|---|---|
| Gas phase | Protein | ||||||
|
| |||||||
| λ | f | λ | f | R | Δ μ | Exp | |
| RH1-Dim/Light | 619 | 1.2 | 493 | 1.4 | 0.1 | 12.1 | 498 |
| MWS-Green | 623 | 1.3 | 521 | 1.5 | 0.3 | 12.9 | 530 |
| LWS-Red | 623 | 1.4 | 544 | 1.5 | 0.3 | 13.2 | 562 |