caa a22 4500 467938563 CHVBK 20180406153005.0 cr unu---uuuuu 170328e20060801xx s 000 0 eng 10.1007/s10822-006-9069-8 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9069-8 Computational photochemistry of retinal proteins [Elektronische Daten] [Marius Wanko, Michael Hoffmann, Thomas Frauenheim, Marcus Elstner] High spectral tunability and quantum yield are the striking features of rhodopsin photochemistry. They rely on a strong and complex interaction of their chromophore, the protonated Schiff base of retinal, with its protein environment. In this article, we review the progress in the computational modeling of these systems, focusing on the optical properties and the excited state dynamics. While the earlier success of atomistic theoretical models was based on the breakthrough in X-ray crystallography and combined quantum mechanical molecular mechanical (QM/MM) methodology, recent advances point out the importance of high-level QM methods and the incorporation of effects that are neglected in conventional QM/MM or ONIOM schemes, like polarization and charge transfer. Springer Science+Business Media, LLC, 2006 Retinal nationallicence Rhodopsin nationallicence Color tuning nationallicence Opsin shift nationallicence Photoisomerization nationallicence QM/MM nationallicence MRCI nationallicence TDDFT nationallicence OM2 nationallicence SORCI nationallicence Wanko Marius BCCMS, Universität Bremen, 28334, Bremen, Germany aut Hoffmann Michael BCCMS, Universität Bremen, 28334, Bremen, Germany aut Frauenheim Thomas BCCMS, Universität Bremen, 28334, Bremen, Germany aut Elstner Marcus Theoretische Chemie, TU Braunschweig, 38106, Braunschweig, Germany aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/7-8(2006-08-01), 511-518 0920-654X 20:7-8<511 2006 20 10822 https://doi.org/10.1007/s10822-006-9069-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9069-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wanko Marius BCCMS, Universität Bremen, 28334, Bremen, Germany aut NATIONALLICENCE 700 1- Hoffmann Michael BCCMS, Universität Bremen, 28334, Bremen, Germany aut NATIONALLICENCE 700 1- Frauenheim Thomas BCCMS, Universität Bremen, 28334, Bremen, Germany aut NATIONALLICENCE 700 1- Elstner Marcus Theoretische Chemie, TU Braunschweig, 38106, Braunschweig, Germany aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/7-8(2006-08-01), 511-518 0920-654X 20:7-8<511 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer