Exploring the potential energy surface of retinal, a comparison of the performance of different methods
The ground state structure of retinal has been investigated. We found that DFT and CASSCF produce different results for the bond length alternation in a model system of retinal. Quantum mechanics/molecular mechanics calculations including the closest surrounding amino acids have been performed, usin...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 26(2005), 7 vom: 01. Mai, Seite 738-42 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2005
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Comparative Study Journal Article Proteins Retinaldehyde RR725D715M |