弛豫：使用 NMR 弛豫分散数据分析生物分子动力学和热力学。
relax: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion data.
机构信息
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, GermanyPROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
出版信息
Bioinformatics. 2014 Aug 1;30(15):2219-20. doi: 10.1093/bioinformatics/btu166. Epub 2014 Apr 9.
UNLABELLED
Nuclear magnetic resonance (NMR) is a powerful tool for observing the motion of biomolecules at the atomic level. One technique, the analysis of relaxation dispersion phenomenon, is highly suited for studying the kinetics and thermodynamics of biological processes. Built on top of the relax computational environment for NMR dynamics is a new dispersion analysis designed to be comprehensive, accurate and easy-to-use. The software supports more models, both numeric and analytic, than current solutions. An automated protocol, available for scripting and driving the graphical user interface (GUI), is designed to simplify the analysis of dispersion data for NMR spectroscopists. Decreases in optimization time are granted by parallelization for running on computer clusters and by skipping an initial grid search by using parameters from one solution as the starting point for another -using analytic model results for the numeric models, taking advantage of model nesting, and using averaged non-clustered results for the clustered analysis.
AVAILABILITY AND IMPLEMENTATION
The software relax is written in Python with C modules and is released under the GPLv3+ license. Source code and precompiled binaries for all major operating systems are available from http://www.nmr-relax.com.
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核磁共振（NMR）是一种用于在原子水平观察生物分子运动的强大工具。一种技术，即弛豫色散现象分析，非常适合研究生物过程的动力学和热力学。在 NMR 动力学的 relax 计算环境之上，构建了一种新的色散分析，旨在实现全面、准确和易于使用。该软件支持比当前解决方案更多的模型，包括数值和解析模型。一个自动化协议，可用于脚本编写和驱动图形用户界面（GUI），旨在简化 NMR 光谱学家对色散数据的分析。通过在计算机集群上并行运行以及通过使用来自一个解决方案的参数作为另一个解决方案的起点来跳过初始网格搜索，可以减少优化时间-使用解析模型的结果作为数值模型的起点，利用模型嵌套，并使用非聚类分析的平均值来进行聚类分析。
可用性和实现
relax 软件是用 Python 编写的，带有 C 模块，并根据 GPLv3+ 许可证发布。所有主要操作系统的源代码和预编译二进制文件都可从 http://www.nmr-relax.com 获得。
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