| Autor: |
Koo, J.C.P., Chass, G.A., Perczel, A., Farkas, Ö., Varro, A., Torday, L.L., Papp, J.Gy., Csizmadia, I.G. |
| Zdroj: |
European Physical Journal D (EPJ D); Sep2002, Vol. 20 Issue 3, p499-511, 13p |
| Abstrakt: |
In this study, we generated and analyzed the side-chain conformational potential energy hypersurfaces 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-H . . . O=C) and backbone-side-chain (N-H . . . O=C; N-H . . . OH) hydrogen bonds were analyzed. The appearance of the notoriously absent backbone conformer may be attributed to such side-chain-backbone (SC/BB) and backbone-backbone (BB/BB) hydrogen bonds. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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