THEORETICAL STUDY OF OPTICAL SPECTRA AND CONFORMATION OF THE CHROMOPHORE OF HYPSORHODOPSIN

Abstract—Optical spectra of hypsorhodopsin were theoretically analyzed by assuming the unprotonated all‐trans form of the Schiff base of the chromophore. The large bathochromic shift of the optical absorption of hypsorhodopsin from that of the retinylidene Schiff base in solution could be easily explained by twisting the double bond of the chromophore; it could not be explained by simple counter anion models. Using the same twisted chromophore conformation for hypsorhodopsin as that of bathorhodopsin obtained by the torsion model, we showed that the calculated absorption wavelength was in fairly good agreement with the experimental value. Our calculated oscillator strengths and rotational strengths were quite similar between hypsorhodopsin and bathorhodopsin. Those theoretical results will be useful when one examines the relation of the chromophore's conformation between hypsorhodopsin and bathorhodopsin experimentally.