title: Protein-Induced Color Shift of Carotenoids in β-Crustacyanin.
abstract: β-Crustacyanin (β-CR) is a pigment protein responsible for the blue color of lobsters. We show using correlated ab initio calculations how the protein environment tunes the chromophores of β-CR through electrostatic and steric effects.
authors.affiliation: Department Chemie, Technische Universität München (TUM), Lichtenbergstraße 4, 85747 Garching (Germany).
authors.forename: Ana P
authors.initials: AP
authors.lastname: Gamiz-Hernandez
authors.affiliation: BASF SE, Quantum Chemistry Group, GVM/M - B009, 67056 Ludwigshafen (Germany).
authors.forename: Iva Neycheva
authors.initials: IN
authors.lastname: Angelova
authors.affiliation: BASF SE, Quantum Chemistry Group, GVM/M - B009, 67056 Ludwigshafen (Germany).
authors.forename: Robert
authors.initials: R
authors.lastname: Send
authors.affiliation: Department of Chemistry, University of Helsinki, A.I. Virtanens plats 1, 00014 Helsinki (Finland).
authors.forename: Dage
authors.initials: D
authors.lastname: Sundholm
authors.affiliation: Department Chemie, Technische Universität München (TUM), Lichtenbergstraße 4, 85747 Garching (Germany). ville.kaila@ch.tum.de.
authors.forename: Ville R I
authors.initials: VR
authors.lastname: Kaila
mesh_terms: D000818:Animals; D002338:Carotenoids / Q000737:chemistry*; D002352:Carrier Proteins / Q000737:chemistry*; D003445:Crustacea; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D002352:Carrier Proteins; D011506:Proteins; C018494:crustacyanins; D002338:Carotenoids
keywords: biochromophores; computational chemistry; crustacyanin; quantum chemsitry; spectral tuning