Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
Ab initio molecular computations were carried out on the γ(L) backbone conformation of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide at the HF/3-21G level of theory. All side-chain conformations were explored for the parent amino acid diamide and its conjugate base....
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2000 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/136296 |
| Acceso en línea: | http://hdl.handle.net/11336/136296 |
| Access Level: | acceso abierto |
| Palabra clave: | 3,3- DIFLUOROPROPIONATE ION 3,3-DIFLUOROPROPIONIC ACID BACKBONE STABILIZATION BY CARBOXYLATE AND CARBOXYLIC IONS CONFORMATIONS FOR Γ(L) BACKBONE STRUCTURE N-FORMYL-L-ASPARTATAMIDE N-FORMYL-L-ASPARTIC ACIDAMIDE PROPIONATE ION PROPIONIC ACID SIDE- CHAIN https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | Ab initio molecular computations were carried out on the γ(L) backbone conformation of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide at the HF/3-21G level of theory. All side-chain conformations were explored for the parent amino acid diamide and its conjugate base. Propionate ion, propionic acid, 3,3-difluoropropionate ion and 3,3-difluoropropionic acid were used to model the side-chain in the anionic and neutral compounds. |
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