Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
J Comput Chem. 2012 Mar 30;33(8):906-10. doi: 10.1002/jcc.22927. Epub 2012 Feb 1.
We describe the new Pathways plugin for the molecular visualization program visual molecular dynamics. The plugin identifies and visualizes tunneling pathways and pathway families in biomolecules, and calculates relative electronic couplings. The plugin includes unique features to estimate the importance of individual atoms for mediating the coupling, to analyze the coupling sensitivity to thermal motion, and to visualize pathway fluctuations. The Pathways plugin is open source software distributed under the terms of the GNU's Not Unix (GNU) public license.
我们描述了分子可视化程序 visual molecular dynamics 的新的 Pathways 插件。该插件可以识别和可视化生物分子中的隧穿途径和途径家族，并计算相对电子耦合。该插件具有一些独特的功能，可以估计单个原子在介导耦合中的重要性，分析耦合对热运动的敏感性，并可视化途径波动。Pathways 插件是开源软件，根据 GNU 非 Unix（GNU）公共许可证的条款分发。
