Automated Protein Structure Elucidation From 2D NMR  

作　　者：徐峻 L. R. Brown 蔡文生 张懋森 

机构地区：[1]Research School of Chemistry, The Australian National University, GPO Box 4, Canberra, ACT 2601, Australia [2]Department of Modern Chemistry, Structure Research Laboratory, University of Science & Technology of China, Hefei 230026, PRC

出　　处：《Science China Chemistry》1993年第5期526-539,共14页中国科学（化学英文版）

摘　　要：A general method for automated de novo deduction of protein structure from 2D NMR has been developed. The algorithms which extract simple spin coupling topologies from MQF-COSY, construct more complicated spin coupling topologies based upon MQ spectrum including all possible pathways, and extract spin coupling topological fragments for amino acids of a protein, have been implemented in C^(++) language and run on a SUN 4/280 work station. Compared with the manual assignments for melittin, the total identity of the automated de novo method is 86.3%.A general method for automated de novo deduction of protein structure from 2D NMR has been developed. The algorithms which extract simple spin coupling topologies from MQF-COSY, construct more complicated spin coupling topologies based upon MQ spectrum including all possible pathways, and extract spin coupling topological fragments for amino acids of a protein, have been implemented in C⁺⁺ language and run on a SUN 4/280 work station. Compared with the manual assignments for melittin, the total identity of the automated de novo method is 86.3%.

关 键 词：AUTOMATED PROTEIN structure ELUCIDATION 2D NMR SPIN coupling topology. 

分 类 号：O6[理学—化学]