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|a eng
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|a Matsuura, Azuma
|e verfasserin
|4 aut
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|a Accurate evaluation of the absorption maxima of retinal proteins based on a hybrid QM/MM method
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|c 2006
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 03.08.2007
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|a Date Revised 21.11.2008
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2006 Wiley Periodicals, Inc. J Comput Chem, 2006.
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|a 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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|a Journal Article
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|a Eye Proteins
|2 NLM
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|a Sato, Hiroyuki
|e verfasserin
|4 aut
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|a Houjou, Hirohiko
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Saito, Shino
|e verfasserin
|4 aut
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| 700 |
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|a Hayashi, Tomohiko
|e verfasserin
|4 aut
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|a Sakurai, Minoru
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 27(2006), 14 vom: 15. Nov., Seite 1623-30
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|x 0192-8651
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|g volume:27
|g year:2006
|g number:14
|g day:15
|g month:11
|g pages:1623-30
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