The challenge of predicting optical properties of biomolecules: what can we learn from time-dependent density-functional theory?

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TitleThe challenge of predicting optical properties of biomolecules: what can we learn from time-dependent density-functional theory?
Publication TypePalaiseau Article
Short TitleThe challenge of predicting optical properties of biomolecules: what can we learn from time-dependent density-functional theory?
Acknowledgements

Nanoquanta, ANR, ETSF-I3

Author Address

Institut für Theoretische Physik, Fachbereich Physik, Freie Universität Berlin, 14195 Berlin, Germany
European Theoretical Spectroscopy Facility (ETSF)
Laboratoire de physique de la matière condensée et nanostructures, Université Lyon I, CNRS, UMR 5586, domaine scientifique de la Doua, 69622 Villeurbanne cedex, France
Centre for Computational Physics, Department of Physics, University of Coimbra, 3004-516 Coimbra, Portugal
National Center on nanoStructures and bioSystems at Surfaces (S3) of INFM-CNR, c/o Dipartimento di Fisica, Università di Modena e Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy
Laboratoire des solides irradies, École polytechnique, 91128 Palaiseau cedex, France
Departamento de Fisica de Materiales, Universidad del País Vasco, Edificio Korta, 20018 San Sebastián, Spain
Centro Mixto CSIC-UPV/EHU and DIPC, Universidad del País Vasco, 20018 San Sebastián, Spain

DOI10.1016/j.crhy.2008.09.001
Castro, A, Marques, M, Varsano, D, Sottile, F, Rubio, A
Year of Publication2009
JournalComptes Rendus de Physique
Volume10
URLhttp://dx.doi.org/10.1016/j.crhy.2008.09.001
Keywordspaper
Abstract

The suitability of the time-dependent density-functional theory (TDDFT) approach for the theoretical study of the optical properties of biomolecules is demonstrated by several examples. We critically discuss the limitations of available TDDFT implementations to address some of the present open questions in the description of the excited-state dynamics of biological complexes. The key objective of the present work is to address the performance of TDDFT in the linear response regime of the bio-molecular systems to the visible or near UV radiation – measured by, e.g. optical absorption or optical dichroism spectra. Although these spectra are essentially determined by the electronic degrees of freedom of small, optically active regions within the usually large biological systems, they can also be strongly influenced by environment effects (solvent, hosting protein, temperature, etc.). Moreover, many key biological processes consist of photo-induced dynamics (photoisomerisation, etc.), and their description requires a coupled treatment of electronic and nuclear degrees of freedom. We illustrate these aspects with a selection of paradigmatic biomolecular systems: chromophores in fluorescent proteins, porphyrins, DNA basis, the azobenzene dye, etc.

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