relaxGUI: a new software for fast and simple NMR relaxation data analysis and calculation of ps-ns and μs motion of proteins

被引：53

作者：

Bieri, Michael ^{[1
]}

d'Auvergne, Edward J. ^{[2
]}

Gooley, Paul R. ^{[1
]}

机构：

[1] Univ Melbourne, Mol Sci & Biotechnol Inst Bio21, Dept Biochem & Mol Biol, Melbourne, Vic 3010, Australia

[2] Max Planck Inst Biophys Chem, Dept NMR Based Struct Biol, D-37077 Gottingen, Germany

来源：

JOURNAL OF BIOMOLECULAR NMR | 2011年 / 50卷 / 02期

基金：

瑞士国家科学基金会; 澳大利亚研究理事会;

关键词：

Graphical user interface; GUI; Lipari and Szabo model-free analysis; NMR spin relaxation; Protein dynamics; Relax software; NUCLEAR-MAGNETIC-RESONANCE; MODEL-FREE APPROACH; ROTATIONAL DIFFUSION; BACKBONE DYNAMICS; MACROMOLECULES; OPTIMIZATION; DOMAIN;

D O I：

10.1007/s10858-011-9509-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Investigation of protein dynamics on the ps-ns and mu s-ms timeframes provides detailed insight into the mechanisms of enzymes and the binding properties of proteins. Nuclear magnetic resonance (NMR) is an excellent tool for studying protein dynamics at atomic resolution. Analysis of relaxation data using model-free analysis can be a tedious and time consuming process, which requires good knowledge of scripting procedures. The software relaxGUI was developed for fast and simple model-free analysis and is fully integrated into the software package relax. It is written in Python and uses wxPython to build the graphical user interface (GUI) for maximum performance and multi-platform use. This software allows the analysis of NMR relaxation data with ease and the generation of publication quality graphs as well as color coded images of molecular structures. The interface is designed for simple data analysis and management. The software was tested and validated against the command line version of relax.

引用

页码：147 / 155

页数：9

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