基于模糊数学和图论的蛋白质二维质子核磁共振谱峰归属自动化方法

Automation of protein 2D proton NMR assignment by means of fuzzy mathematics and graph theory.

作者信息

Xu J, Straus S K, Sanctuary B C, Trimble L

机构信息

Department of Chemistry, McGill Univeristy, Montreal, PQ, Canada.

出版信息

J Chem Inf Comput Sci. 1993 Sep-Oct;33(5):668-82. doi: 10.1021/ci00015a004.

DOI:10.1021/ci00015a004

PMID:7504680

Abstract

The novel methodology for protein 2D NMR assignment presented in this paper is based upon protein spin coupling graph theory analysis, fuzzy graph pattern recognition, and tree searching. The method required to formalize the whole assignment procedure into a logical system which can be properly processed by computer software is also discussed. Solutions for peak overlaps, spin coupling network overlaps, and details related to the automated assignment of BPTI are reported as well.

摘要

本文提出的用于蛋白质二维核磁共振谱峰归属的新方法基于蛋白质自旋耦合图理论分析、模糊图模式识别和树搜索。文中还讨论了将整个归属过程形式化为一个可由计算机软件适当处理的逻辑系统所需的方法。此外，还报告了峰重叠、自旋耦合网络重叠的解决方案以及与BPTI自动归属相关的细节。