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RESEARCH ARTICLE
Contents Vol 63(3)

Computational Photobiology and Beyond

Igor Schapiro A , Mikhail N. Ryazantsev A , Wan Jian Ding A , Mark M. Huntress A , Federico Melaccio B , Tadeusz Andruniow C and Massimo Olivucci A B D
+ Author Affiliations
- Author Affiliations

A Chemistry Department, Bowling Green State University, Ohio, OH 43403, USA.

B Dipartimento di Chimica, Università di Siena, Italy.

C Quantum Chemistry and Molecular Modeling Lab, Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, 50-370 Wroclaw, Poland.

D Corresponding author. Email: olivucci@unisi.it

Australian Journal of Chemistry 63(3) 413-429 https://doi.org/10.1071/CH09563
Submitted: 21 October 2009  Accepted: 28 January 2010   Published: 26 March 2010

Abstract

In this paper we review the results of a group of computational studies of the spectroscopy and photochemistry of light-responsive proteins. We focus on the use of quantum mechanics/molecular mechanics protocols based on a multiconfigurational quantum chemical treatment. More specifically, we discuss the use, limitations, and application of the ab initio CASPT2//CASSCF protocol that, presently, constitutes the method of choice for the investigation of excited state organic molecules, most notably, biological chromophores and fluorophores. At the end of this Review we will also see how the computational investigation of the visual photoreceptor rhodopsin is providing the basis for the design of light-driven artificial molecular devices.


References


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