Energy Parameters in Polypeptides. VI. Conformational Energy Analysis of the N-Acetyl N′-Methyl Amides of the Twenty Naturally Occurring Amino Acids
作者： Peter N. Lewis , Frank A. Momany , Harold A. Scheraga
关键词: Computational chemistry 、 Conformational energy 、 Amino acid 、 Chemistry 、 Residue (chemistry) 、 Statistical weight 、 Stereochemistry
摘要: The conformational space accessible to the N-acetyl N′-methyl amides of 20 naturally occurring amino acids has been explored extensively with aid empirical energy functions, and many minima have located. statistical weights for all ≤ 3 kcal above lowest each residue calculated. In numerous cases, conformation does not possess highest weight, thereby emphasizing importance considering librations when comparing theoretical experimental results. calculated minimum-energy conformations, as well those are most part in good agreement results from studies these compounds solution crystalline state.
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