Mongan John
Bioinformatics Program, NSF Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, CA 92093-0365, USA.
J Comput Aided Mol Des. 2004 Jun;18(6):433-6. doi: 10.1007/s10822-004-4121-z.
Essential dynamics (ED) is a useful method for analyzing trajectories generated by molecular dynamics (MD), but current tools are awkward to use, limiting the usefulness of the technique. This paper describes a new interactive graphical interface for visualization of ED results, including filtering a trajectory on an arbitrary set of eigenvectors and manipulation of a structure's projection along any eigenvector.
主成分动力学(ED)是一种分析分子动力学(MD)生成轨迹的有用方法,但目前的工具使用起来很不方便,限制了该技术的实用性。本文描述了一种用于可视化ED结果的新型交互式图形界面,包括在任意一组特征向量上对轨迹进行滤波以及沿任何特征向量对结构投影进行操作。