Computational photobiology and beyond

Igor Schapiro, Mikhail N. Ryazantsev, Wan Jian Ding, Mark M. Huntress, Federico Melaccio, Tadeusz Andruniow, Massimo Olivucci*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

35 Scopus citations


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.

Original languageAmerican English
Pages (from-to)413-429
Number of pages17
JournalAustralian Journal of Chemistry
Issue number3
StatePublished - 2010
Externally publishedYes


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