MD-TASK: a software suite for analyzing molecular dynamics trajectories
Brown, David K. and Penkler, David L. and Amamuddy, Olivier Sheik and Ross, Caroline Jane and Atılgan, Ali Rana and Atılgan, Canan and Bishop, Özlem Taştan (2017) MD-TASK: a software suite for analyzing molecular dynamics trajectories. Bioinformatics . ISSN 1367-4803 (Print) 1460-2059 (Online) Published Online First http://dx.doi.org/10.1093/bioinformatics/btx349
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Official URL: http://dx.doi.org/10.1093/bioinformatics/btx349
Molecular dynamics (MD) determines the physical motions of atoms of a biological macromolecule in a cell-like environment and is an important method in structural bioinformatics. Traditionally, measurements such as root mean square deviation, root mean square fluctuation, radius of gyration, and various energy measures have been used to analyze MD simulations. Here, we present MD-TASK, a novel software suite that employs graph theory techniques, perturbation response scanning, and dynamic cross-correlation to provide unique ways for analyzing MD trajectories.
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