Jump to main content
Jump to site search

Issue 36, 2012
Previous Article Next Article

Quantum chemical modeling of rhodopsin mutants displaying switchable colors

Author affiliations

Abstract

We look at the possibility to compute and understand the color change occurring upon mutation of a photochromic protein. Accordingly, ab initio multiconfigurational quantum chemical methods are used to construct basic quantum-mechanics/molecular-mechanics (QM/MM) models for a small mutant library of the sensory rhodopsin of Anabaena (Nostoc) sp. PCC7120 cyanobacterium. Together with the wild-type forms, a set of 26 absorption maxima spanning a ca. 80 nm range is obtained. We show that these models can be used to capture the electrostatic change controlling the computed color variation and the change in the ionization of specific side chains.

Graphical abstract: Quantum chemical modeling of rhodopsin mutants displaying switchable colors

Back to tab navigation

Supplementary files

Article information


Submitted
23 Mar 2012
Accepted
26 Apr 2012
First published
14 Jun 2012

Phys. Chem. Chem. Phys., 2012,14, 12485-12495
Article type
Paper

Quantum chemical modeling of rhodopsin mutants displaying switchable colors

F. Melaccio, N. Ferré and M. Olivucci, Phys. Chem. Chem. Phys., 2012, 14, 12485
DOI: 10.1039/C2CP40940B

Social activity

Search articles by author

Spotlight

Advertisements