On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study

Color-tuning mechanism of Human-Blue pigment, visual color-receptor in the cone cells of the eye, has been investigated. Based on a previous Homology-modeling structure and experimental evidences, a working model was constructed, and the structure has been optimized by QM(B3LYP)/MM(AMBER) method. SAC-CI calculation was performed to obtain photo-absorption energy. The calculated absorption energy reasonably agrees with the experiment. A decomposition analysis was performed and compared with the case of Bovine rhodopsin. The electrostatic effect from the opsin is primarily important for the color-tuning. The electronic interaction (quantum effect) of the counter-residue is indispensable for quantitative calculation of the absorption energy.