多肽的能量：使用量子力学分区法对聚甘氨酸进行的理论构象研究。
Energies of polypeptides: theoretical conformational study of polyglycine using quantum mechanical partitioning.
作者信息
Scheiner S, Kern C W
出版信息
Proc Natl Acad Sci U S A. 1978 May;75(5):2071-5. doi: 10.1073/pnas.75.5.2071.
A method is developed for evaluating the total energy of polypeptides based on a combination of quantum mechanical and empirical potentials. Adjacent and nonadjacent peptide units are allowed to interact through these respective means. Our hybrid procedure is applied to a study of polyglycine and compared to the results obtained by the method of Scheraga and coworkers. We find the alpha helical conformation of a single strand of polyglycine to be most stable in vacuo. Other less-stable configurations include the 3(10) helix, the 2(7) ribbon structure, and the fully extended conformation.
基于量子力学和经验势相结合的方法被开发出来用于评估多肽的总能量。相邻和不相邻的肽单元可以通过这些各自的方式相互作用。我们的混合程序应用于聚甘氨酸的研究，并与谢拉加及其同事的方法所获得的结果进行比较。我们发现单链聚甘氨酸的α螺旋构象在真空中最稳定。其他较不稳定的构象包括3(10)螺旋、2(7)带状结构和完全伸展构象。
Zotero 插件