Accurate evaluation of the absorption maxima of retinal proteins based on a hybrid QM/MM method.
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.
Matsuura
Azuma
A
Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi 243-0197, Japan.
Sato
Hiroyuki
H
Houjou
Hirohiko
H
Saito
Shino
S
Hayashi
Tomohiko
T
Sakurai
Minoru
M
D003198:Computer Simulation; D005136:Eye Proteins / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D010786:Photoreceptor Cells / Q000737:chemistry*; D011789:Quantum Theory
D005136:Eye Proteins