Wordom: a program for efficient analysis of molecular dynamics simulations

作者：Michele Seeber, Marco Cecchini, Francesco V. Rao, Giovanni Settanni, Amedeo Caflisch · 发表于：Bioinformatics · 年份：2007 · DOI：10.1093/bioinformatics/btm378 · 被引用次数：279 · 研究领域：Protein Structure and Dynamics、Computational Drug Discovery Methods、Machine Learning in Materials Science

Abstract Summary: Wordom is a versatile program for manipulation of molecular dynamics trajectories and efficient analysis of simulations. Original tools in Wordom include a procedure to evaluate significance of sampling for principal component analysis as well as modules for clustering multiple conformations and evaluation of order parameters for folding and aggregation. The program was developed with special emphasis on user-friendliness, effortless addition of new modules and efficient handling of large sets of trajectories. Availability: The Wordom program is distributed with full source code (in the C language) and documentation for usage and further development as a platform-independent package under a GPL license from http://www.biochem-caflisch.unizh.ch/wordom/ Contact: caflisch@bioc.unizh.ch