Exploratory conformational analysis of N-acetyl-L-tryptophan-N-methylamide. An ab initio study
The full conformational space of N-acetyl-L-tryptophan-N-methylamide was explored by ab initio MO computations. On the Ramachandran hypersurface of four independent variables E = E(φ, Ψ, χ1, χ2), 36 conformers were located instead of the expected 34 = 81 stable structures. The relative stabilities o...
| Autores: | , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2003 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/136113 |
| Acceso en línea: | http://hdl.handle.net/11336/136113 |
| Access Level: | acceso abierto |
| Palabra clave: | AB INITIO MO STUDY N-ACETYL-L-TRYPTOPHAN-N-METHYLAMIDE PEPTIDE CONFORMATION RAMACHANDRAN MAP OF TRYPTOPHAN RESIDUE SIDECHAIN ORIENTATION https://purl.org/becyt/ford/1.6 https://purl.org/becyt/ford/1 |
| Sumario: | The full conformational space of N-acetyl-L-tryptophan-N-methylamide was explored by ab initio MO computations. On the Ramachandran hypersurface of four independent variables E = E(φ, Ψ, χ1, χ2), 36 conformers were located instead of the expected 34 = 81 stable structures. The relative stabilities of the various conformers were analyzed in terms of sidechain-backbone interactions. A comparative study amongst theoretical calculations and experimental (NMR and X-ray) results was carried out. |
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