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Mechanism of Spectral Tuning Going from Retinal in Vacuo to Bovine Rhodopsin and its Mutants: Multireference ab initio Quantum Mechanics/Molecular Mechanics Studies

We have investigated photoabsorption spectra of bovine rhodopsin and its mutants (E122Q and E113Q) by hybrid quantum mechanical/molecular mechanical (QM/MM) calculations as well as retinal in vacuo by pure QM calculations, employing multireference (MR) ab initio and TD-B3LYP methods. The sophisticat...

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Détails bibliographiques
Auteurs principaux: Altun, Ahmet, Yokoyama, Shozo, Morokuma, Keiji
Format: Artigo
Langue:Inglês
Publié: 2008
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC2669894/
https://ncbi.nlm.nih.gov/pubmed/19367945
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