N-acetyl-l-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding
In this study, we generated and analyzed the side-chain conformational potential energy hyper-surfaces for each of the nine possible backbone conformers for N-acetyl-L-aspartic acid-N' methylamide. We found a total of 27 out of the 81 possible conformers optimized at the B3LYP/6-31G(d) level of...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2002
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| Sorozat: | EUROPEAN PHYSICAL JOURNAL D
20 No. 3 |
| Tárgyszavak: | |
| doi: | 10.1140/epjd/e2002-00148-5 |
| mtmt: | 2771 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/28586 |
| Tartalmi kivonat: | In this study, we generated and analyzed the side-chain conformational potential energy hyper-surfaces for each of the nine possible backbone conformers for N-acetyl-L-aspartic acid-N' methylamide. We found a total of 27 out of the 81 possible conformers optimized at the B3LYP/6-31G(d) level of theory. The relative energies, as well as the stabilization energies exerted by the side-chain on the backbone, have been calculated for each of the 27 optimized conformers at this level of theory. Various backbone-backbone (N-(HO)-O-...=C) and backbone-side-chain (N-(HO)-O-...=C; N-(HOH)-O-...) hydrogen bonds were analyzed. The appearance of the notoriously absent epsilon(L) backbone conformer may be attributed to such side-chain-backbone (SC/BB) and backbone-backbone (BB/BB) hydrogen bonds. |
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| Terjedelem/Fizikai jellemzők: | 499-511 |
| ISSN: | 1434-6060 |