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Spectral Tuning in Visual Pigments: An ONIOM(QM:MM) Study on Bovine Rhodopsin and its Mutants

We have investigated geometries and excitation energies of bovine rhodopsin and some of its mutants by hybrid quantum mechanical/molecular mechanical (QM/MM) calculations in ONIOM scheme, employing B3LYP and BLYP density functionals as well as DFTB method for the QM part and AMBER force field for th...

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Detalhes bibliográficos
Main Authors: Altun, Ahmet, Yokoyama, Shozo, Morokuma, Keiji
Formato: Artigo
Idioma:Inglês
Publicado em: 2008
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2491561/
https://ncbi.nlm.nih.gov/pubmed/18473437
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp709730b
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