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Erschienen in:
2014 | OriginalPaper | Buchkapitel
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
verfasst von : Antonio Monari, Thibaut Very, Jean-Louis Rivail, Xavier Assfeld
Erschienen in: Marco Antonio Chaer Nascimento
Verlag: Springer Berlin Heidelberg
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The ground and excited state properties of copper proteins are studied and analyzed using hybrid quantum mechanics/molecular mechanics technique. Wildtype plastocyanin, characterized by an intense blue color, and wild-type nitrosocyanin, a red protein, are considered. These proteins differ from some ligands of the copper containing chromophore; we also studied the effects of selective mutations of one of the active site residue in plastocyanin. It is shown that this mutation is able to strongly modify the UV/VIS spectrum continuously modifying the absorption spectrum of the protein that from blue becomes red. Electrostatic and polarization effects of the macromolecular environment on the chromophore are taken into account using original techniques. Principal transitions are analyzed by mean of natural transition orbitals.