距离几何法计算多肽溶液三维结构的初步探讨

波谱学杂志 ›› 1997, Vol. 14 ›› Issue (1): 37-43.

距离几何法计算多肽溶液三维结构的初步探讨

刘卫东, 裴奉奎

中国科学院长春应用化学研究所应用谱学开放实验室, 长春 130022

收稿日期:1996-08-27 修回日期:1996-10-12 出版日期:1997-02-05 发布日期:2018-01-22
基金资助:
国家自然科学基金资助项目

DISTANCE GEOMETRY APPLIED IN THE THREE DIMENSIONAL STRUCTURE CALCULATION OF POLYPEPTIDE IN AQUEOUS

Liu Weidong, Pei Fengkui

Applied Spectroscopy Lab., Changchun Institute of Applied Chemistry. the Chinese Academy of Sciences, Changchun 130022

Received:1996-08-27 Revised:1996-10-12 Online:1997-02-05 Published:2018-01-22

摘要/Abstract

摘要： 度量矩阵距离几何法是一种计算分子三维结构的算法,初步探讨了它的理论及其实际的应用,在SGI工作站SYBYL平台上改进了原有程序,并以BUSHⅡA为实例与DIANA方法和SYBYL原程序做了比较和讨论.此外,还提出一个有关三角约束的推测.

关键词: 距离几何法, 三角约束, DIANA, MAXIMIN2, DYNAMICS

Abstract: Metric Matrix Distance Geometry is an algorithm used in the three dimensional structure calculation of macromolecule. In this paper, its theory and application was discussed, the original SYBYL procedures were modified using SPL language. Comparison was made for the results of our experiment with DIANA and DISGEO. Besides, a proposal about the triangular constraint rule was proposed.

Key words: Distance geometry, Triangular constraint, DIANA, MAXIMIN2, DISGEO

刘卫东, 裴奉奎. 距离几何法计算多肽溶液三维结构的初步探讨[J]. 波谱学杂志, 1997, 14(1): 37-43.

Liu Weidong, Pei Fengkui. DISTANCE GEOMETRY APPLIED IN THE THREE DIMENSIONAL STRUCTURE CALCULATION OF POLYPEPTIDE IN AQUEOUS[J]. Chinese Journal of Magnetic Resonance, 1997, 14(1): 37-43.