Chemistry Faculty Publications

Document Type

Article

Abstract

We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab initio multireference perturbation theory, combined with molecular dynamics (MD) simulations. It is shown that in order to get results in agreement with the experimental data, it is necessary to use a model that allows for a proper relaxation of the whole system and treats the states involved in the electronic spectrum in a balanced way, avoiding biased results due to the effect of nonrepresentative electrostatic interactions on the chromophore.

Publication Date

6-2008

Publication Title

Journal Of Physical Chemistry B

Volume

112

Issue

24

Start Page No.

7153

End Page No.

7156

DOI

10.1021/jp711396b

Included in

Chemistry Commons

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