Hagler A T, Osguthorpe D J, Dauber-Osguthorpe P, Hempel J C
Science. 1985 Mar 15;227(4692):1309-15. doi: 10.1126/science.3975616.
A theoretical methodology for use in conjunction with experiment was applied to the neurohypophyseal hormone lysine vasopressin for elucidation of its accessible molecular conformations and associated flexibility, conformational transitions, and dynamics. Molecular dynamics and energy minimization techniques make possible a description of the conformational properties of a peptide in terms of the precise positions of atoms, their fluctuations in time, and the interatomic forces acting on them. Analysis of the dynamic trajectory of lysine vasopressin shows the ability of a flexible peptide hormone to undergo spontaneous conformational transitions. The excursions of an individual phenylalanine residue exemplify the dynamic flexibility and multiple conformational states available to small peptide hormones and their component residues, even within constraints imposed by a cyclic hexapeptide ring.
一种与实验相结合使用的理论方法被应用于神经垂体激素赖氨酸加压素，以阐明其可及的分子构象、相关的柔韧性、构象转变和动力学。分子动力学和能量最小化技术使得能够根据原子的精确位置、它们随时间的波动以及作用于它们的原子间力来描述肽的构象性质。对赖氨酸加压素动态轨迹的分析表明，一种柔性肽激素能够发生自发的构象转变。单个苯丙氨酸残基的偏移例证了小肽激素及其组成残基即使在由环状六肽环施加的限制内也具有的动态柔韧性和多种构象状态。
