Jump to main content
Jump to site search
Publishing
Advanced

Issue 36, 2012
Previous Article Next Article

Quantum chemical modeling of rhodopsin mutants displaying switchable colors†

Federico Melaccio,ab   Nicolas Ferréc  and  Massimo Olivucci*ab  
Author affiliations

* Corresponding authors

a Università di Siena, Dipartimento di Chimica, via A. De Gasperi 2, Siena, Italy
E-mail: olivucci@unisi.it
Tel: +39 0577234274

b Chemistry Department, Bowling Green State University, Bowling Green, Ohio 43403, USA
E-mail: molivuc@bgsu.edu

c Université d'Aix-Marseille, Institut de Chimie Radicalaire - UMR 7273, 13397 Marseille Cedex 20, France
E-mail: nicolas.ferre@univ-amu.fr

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
Download options Please wait...

Supplementary files

Article information

https://doi.org/10.1039/C2CP40940B
Submitted
23 Mar 2012
Accepted
26 Apr 2012
First published
14 Jun 2012
Phys. Chem. Chem. Phys., 2012,14, 12485-12495
Article type
Paper
Permissions
Request permissions

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

If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using Copyright Clearance Center. Go to our Instructions for using Copyright Clearance Center page for details.

Authors contributing to RSC publications (journal articles, books or book chapters) do not need to formally request permission to reproduce material contained in this article provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    Reproduced from Ref. XX with permission from the Centre National de la Recherche Scientifique (CNRS) and The Royal Society of Chemistry.
  • For reproduction of material from PCCP:
    Reproduced from Ref. XX with permission from the PCCP Owner Societies.
  • For reproduction of material from PPS:
    Reproduced from Ref. XX with permission from the European Society for Photobiology, the European Photochemistry Association, and The Royal Society of Chemistry.
  • For reproduction of material from all other RSC journals and books:
    Reproduced from Ref. XX with permission from The Royal Society of Chemistry.

If the material has been adapted instead of reproduced from the original RSC publication "Reproduced from" can be substituted with "Adapted from".

In all cases the Ref. XX is the XXth reference in the list of references.

If you are the author of this article you do not need to formally request permission to reproduce figures, diagrams etc. contained in this article in third party publications or in a thesis or dissertation provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Reproduced by permission of The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC
  • For reproduction of material from PCCP:
    [Original citation] - Reproduced by permission of the PCCP Owner Societies
  • For reproduction of material from PPS:
    [Original citation] - Reproduced by permission of The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC
  • For reproduction of material from all other RSC journals:
    [Original citation] - Reproduced by permission of The Royal Society of Chemistry

If you are the author of this article you still need to obtain permission to reproduce the whole article in a third party publication with the exception of reproduction of the whole article in a thesis or dissertation.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Social activity

Search articles by author

Spotlight

Advertisements