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