Accurate evaluation of the absorption maxima of retinal proteins based on a hybrid QM/MM method
(c) 2006 Wiley Periodicals, Inc. J Comput Chem, 2006.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 27(2006), 14 vom: 15. Nov., Seite 1623-30 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Eye Proteins |
| Zusammenfassung: | (c) 2006 Wiley Periodicals, Inc. J Comput Chem, 2006. Here we improved our hybrid QM/MM methodology (Houjou et al. J Phys Chem B 2001, 105, 867) for evaluating the absorption maxima of photoreceptor proteins. The renewed method was applied to evaluation of the absorption maxima of several retinal proteins and photoactive yellow protein. The calculated absorption maxima were in good agreement with the corresponding experimental data with a computational error of <10 nm. In addition, our calculations reproduced the experimental gas-phase absorption maxima of model chromophores (protonated all-trans retinal Schiff base and deprotonated thiophenyl-p-coumarate) with the same accuracy. It is expected that our methodology allows for definitive interpretation of the spectral tuning mechanism of retinal proteins |
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| Beschreibung: | Date Completed 03.08.2007 Date Revised 21.11.2008 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |