Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis
Copyright 2009 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 31(2010), 2 vom: 30. Jan., Seite 447-54 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2010
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Pheophytins Photosynthetic Reaction Center Complex Proteins bacteriopheophytin 17453-58-6 |
| Zusammenfassung: | Copyright 2009 Wiley Periodicals, Inc. All electron calculations were performed on the photosynthetic reaction center of Blastochloris viridis, using the fragment molecular orbital (FMO) method. The protein complex of 20,581 atoms and 77,754 electrons was divided into 1398 fragments, and the two-body expansion of FMO/6-31G* was applied to calculate the ground state. The excited electronic states of the embedded electron transfer system were separately calculated by the configuration interaction singles approach with the multilayer FMO method. Despite the structural symmetry of the system, asymmetric excitation energies were observed, especially on the bacteriopheophytin molecules. The asymmetry was attributed to electrostatic interaction with the surrounding proteins, in which the cytoplasmic side plays a major role |
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| Beschreibung: | Date Completed 21.06.2010 Date Revised 16.12.2009 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21272 |