AUTOMATION OF PROTEIN 2D PROTON NMR ASSIGNMENT BY MEANS OF FUZZY MATHEMATICS AND GRAPH-THEORY

被引：13

作者：

XU, J

STRAUS, SK

SANCTUARY, BC

TRIMBLE, L

机构：

[1] MCGILL UNIV, DEPT CHEM, 801 SHERBROOKE ST W, MONTREAL H3A 2K6, QUEBEC, CANADA

[2] MERCK FROSST CANADA INC, POINTE CLAIRE H9R 4P8, PQ, CANADA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1993年 / 33卷 / 05期

关键词：

D O I：

10.1021/ci00015a004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

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页码：668 / 682

页数：15

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