Crystallography & NMR system:: A new software suite for macromolecular structure determination
Crystallography & NMR system:: A new software suite for macromolecular structure determination
复制标题
DOI：
10.1107/s0907444998003254
复制
发表时间：
1998-09-01
期刊：
影响因子：
--
通讯作者：
Warren, GL
中科院分区：
文献类型：
--
作者：
Brunger, AT;Adams, PD;Warren, GL
一个新的软件套件，称为晶体学和NMR系统（CNS），已开发用于通过X射线晶体学或溶液核磁共振（NMR）光谱测定大分子结构。与现有的结构测定程序相比，CNS的架构是高度灵活的，允许扩展到其他结构测定方法，如电子显微镜和固态NMR光谱。CNS具有层次结构：高级超文本标记语言（HTML）用户界面，面向任务的用户输入文件，模块文件，符号结构确定语言（CNS语言）和低级源代码。每一层都是用户可以访问的。新手用户可以只使用HTML界面，而更高级的用户可以使用任何其他层。源代码将被分发，因此可以修改源代码。CNS语言是足够强大和灵活的，许多新的算法可以很容易地在CNS语言中实现，而无需更改源代码。CNS语言允许用户对数据结构执行操作，例如结构因子、电子密度图和原子属性。CNS语言的力量已经通过实施一整套用于定相、密度修改和细化的晶体学程序得到了证明。用户友好的面向任务的输入文件可用于通过X射线晶体学和溶液NMR测定大分子结构的几乎所有方面。
A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy. In contrast to existing structure-determination programs the architecture of CNS is highly flexible, allowing for extension to other structure - determination methods, such as electron microscopy and solid-state NMR spectroscopy. CNS has a hierarchical structure: a high-level hypertext markup language (HTML) user interface, task-oriented user input files, module files, a symbolic structure-determination language (CNS language), and low-level source code. Each layer is accessible to the user. The novice user may just use the HTML interface, while the more advanced user may use any of the other layers. The source code will be distributed, thus source-code modification is possible. The CNS language is sufficiently powerful and flexible that many new algorithms can be easily implemented in the CNS language without changes to the source code. The CNS language allows the user to perform operations on data structures, such as structure factors, electron-density maps, and atomic properties. The power of the CNS language has been demonstrated by the implementation of a comprehensive set of crystallographic procedures for phasing, density modification and refinement. User-friendly task-oriented input files are available for nearly all aspects of macromolecular structure determination by X-ray crystallography and solution NMR.