MD-TASK: a software suite for analyzing molecular dynamics trajectories

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Brown, David K. and Penkler, David L. and Amamuddy, Olivier Sheik and Ross, Caroline and Atılgan, Ali Rana and Atılgan, Canan and Bishop, Özlem Taştan (2017) MD-TASK: a software suite for analyzing molecular dynamics trajectories. Bioinformatics, 33 (17). pp. 2768-2771. ISSN 1367-4803 (Print) 1460-2059 (Online)

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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.

Item Type:Article
Subjects:Q Science > Q Science (General)
ID Code:35499
Deposited By:Ali Rana Atılgan
Deposited On:08 Aug 2018 20:58
Last Modified:22 May 2019 14:07

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