Accurate evaluation of the absorption maxima of retinal proteins based on a hybrid QM/MM method
✍ Scribed by Azuma Matsuura; Hiroyuki Sato; Hirohiko Houjou; Shino Saito; Tomohiko Hayashi; Minoru Sakurai
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 220 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
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. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006