Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, E = E(φ,ψ,χ1,χ2), 59 conformers were located instead of the expected 34 =...
| 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:11336/128536 |
| Acceso en línea: | http://hdl.handle.net/11336/128536 |
| Access Level: | acceso abierto |
| Palabra clave: | GLUTAMINE AB INITIO CALCULATIONS DENSITY FUNCTIONAL THEORY CALCULATIONS CONFORMOTIONAL STUDY https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, E = E(φ,ψ,χ1,χ2), 59 conformers were located instead of the expected 34 = 81 stable structures. The relative stabilities of the various conformers were analyzed in terms of side chain/backbone interactions covering different hydrogen bonding types by using the theory of atoms in molecules (AIM) and molecular electrostatic potentials (MEPs). The theoretical results were compared with some experimental data (NMR and X-ray). |
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