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Wordom:一个用于分析分子结构、轨迹和自由能面的用户友好型程序。

Wordom: a user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces.

机构信息

Dipartimento di Chimica, University of Modena and Reggio Emilia v. Campi 183, 41125 Modena, Italy.

出版信息

J Comput Chem. 2011 Apr 30;32(6):1183-94. doi: 10.1002/jcc.21688. Epub 2010 Nov 29.

Abstract

Wordom is a versatile, user-friendly, and efficient program for manipulation and analysis of molecular structures and dynamics. The following new analysis modules have been added since the publication of the original Wordom paper in 2007: assignment of secondary structure, calculation of solvent accessible surfaces, elastic network model, motion cross correlations, protein structure network, shortest intra-molecular and inter-molecular communication paths, kinetic grouping analysis, and calculation of mincut-based free energy profiles. In addition, an interface with the Python scripting language has been built and the overall performance and user accessibility enhanced. The source code of Wordom (in the C programming language) as well as documentation for usage and further development are available as an open source package under the GNU General Purpose License from http://wordom.sf.net.

摘要

Wordom 是一个功能强大、用户友好、高效的分子结构和动力学操作和分析程序。自 2007 年原始 Wordom 论文发表以来,已经添加了以下新的分析模块:二级结构分配、溶剂可及表面计算、弹性网络模型、运动交叉相关、蛋白质结构网络、最短分子内和分子间通信路径、动力学分组分析以及基于最小切割的自由能分布计算。此外,还构建了一个与 Python 脚本语言的接口,提高了整体性能和用户可访问性。Wordom 的源代码(用 C 编程语言编写)以及使用和进一步开发的文档作为开源软件包在 GNU 通用公共许可证下提供,可从 http://wordom.sf.net 获得。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8419/3151548/a57067409342/jcc0032-1183-f1.jpg

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