Electron transfer in proteins: nonorthogonal projections onto donor-acceptor subspace of the Hilbert space.
J Chem Phys
; 120(16): 7811-9, 2004 Apr 22.
Article
em En
| MEDLINE
| ID: mdl-15267696
We develop nonorthogonal projectors, called Löwdin projectors, to construct an effective donor-acceptor system composed of localized donor (D) and acceptor (A) states of a long-distance electron transfer problem. When these states have a nonvanishing overlap with the bridge states these projectors are non-Hermitian and there are various possible effective two-level systems that can be built. We show how these can be constructed directly from the Schrödinger or Dyson equation projected onto the D-A subspace of the Hilbert space and explore these equations to determine the connection between Hamiltonian and Green function partitioning. We illustrate the use of these effective two-level systems in estimating the electron transfer rate in the context of a simple electron transfer model.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Algoritmos
/
Proteínas
/
Modelos Moleculares
/
Transporte de Elétrons
/
Modelos Químicos
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2004
Tipo de documento:
Article
País de afiliação:
Brasil
País de publicação:
Estados Unidos