ARIA: automated NOE assignment and NMR structure calculation

被引：300

作者：

Linge, JP ^{[1
]}

Habeck, M ^{[1
]}

Rieping, W ^{[1
]}

Nilges, M ^{[1
]}

机构：

[1] Inst Pasteur, Unite Bioinformat Struct, F-75015 Paris, France

来源：

BIOINFORMATICS | 2003年 / 19卷 / 02期

关键词：

D O I：

10.1093/bioinformatics/19.2.315

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Motivation: In the light of several ongoing structural genomics projects, faster and more reliable methods for structure calculation from NMR data are in great demand. The major bottleneck in the determination of solution NMR structures is the assignment of NOE peaks (nuclear Overhauser effect). Due to the high complexity of the assignment problem, most NOEs cannot be directly converted into unambiguous inter-proton distance restraints. Results: We present version 1.2 of our program ARIA (Ambiguous Restraints for Iterative Assignment) for automated assignment of NOE data and NMR structure calculation. We summarize recent progress in correcting for spin diffusion with a relaxation matrix approach, representing non-bonded interactions in the force field and refining final structures in explicit solvent. We also discuss book-keeping, data exchange with spectra assignment programs and deposition of the analysed experimental data to the databases.

引用

页码：315 / 316

页数：2

共 10 条

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