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Titolo:
Localized and extended electronic eigenstates in proteins: the role of hydrogen bonds
Autore:
Koslowski, T;
Indirizzi:
Univ Freiburg, Inst Phys Chem, D-79104 Freiburg, Germany Univ Freiburg Freiburg Germany D-79104 s Chem, D-79104 Freiburg, Germany
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 8, volume: 3, anno: 2001,
pagine: 1497 - 1503
SICI:
1463-9076(2001)3:8<1497:LAEEEI>2.0.ZU;2-L
Fonte:
ISI
Lingua:
ENG
Soggetto:
PHOTOSYNTHETIC REACTION CENTER; CYTOCHROME-C-OXIDASE; SITE-MUTATED AZURINS; DISORDERED SYSTEMS; RHODOPSEUDOMONAS-VIRIDIS; MOBILITY EDGES; TRANSPORT; SINGLE; CHROMOPHORES; CONDUCTIVITY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
52
Recensione:
Indirizzi per estratti:
Indirizzo: Koslowski, T Univ Freiburg, Inst Phys Chem, Albertstr 23A, D-79104 Freiburg, Germany Univ Freiburg Albertstr 23A Freiburg Germany D-79104 Germany
Citazione:
T. Koslowski, "Localized and extended electronic eigenstates in proteins: the role of hydrogen bonds", PHYS CHEM P, 3(8), 2001, pp. 1497-1503

Abstract

We present a numerical study of the electronic structure of an azurin mutant of the bacterium Alcaligenes denitrificans. The electronic structure is described by a tight-binding Hamiltonian, which permits the computation of electronic properties in the presence and in the absence of hydrogen bonds. We have investigated the density of states, the population and the localization properties of eigenfunctions around the HOMO-LUMO gap. In the absenceof hydrogen bonds, eigenstates are extended up to a length scale of an isolated secondary structure element of the biopolymer, typically a beta -sheet. The introduction of tight-binding matrix elements for hydrogen bonds induces a considerable spread of valence and conduction band eigenfunctions, and nonsequentially couples up to three beta -sheets. We discuss the implications of this delocalization effect for electron transfer reactions and visualize the contribution of an extended eigenfunction to a possible intramolecular electron pathway.

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Documento generato il 08/04/20 alle ore 08:51:33