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- W2000910854 abstract "This paper reports the complete set of minimum energy (i.e. stable) conformations of For-Ala-Ala-NH 2 (containing three peptide bonds), computed by ab initio geometry optimization. A more confident structure and relative energy comparison of the 49 different relaxed geometries was possible using the HF/3-21G method as compared to empirical (force field) methods. The analysis of the different conformers resulted in a useful structure database, incorporating 30 different β-turns, which will have some relevance to the description of peptide folding. Spectroscopic (e.g. NMR) consequences of the reported ab initio calculations are also discussed, and a 3D-structure assignment method for proteins is provided." @default.
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- W2000910854 title "Peptide models. IX. A complete conformational set of For-Ala-Ala-NH<sub>2</sub> from <i>ab</i> <i>inito</i> computations" @default.
- W2000910854 doi "https://doi.org/10.1139/v94-262" @default.
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