- Title
- MD-TASK: a software suite for analyzing molecular dynamics trajectories
- Creator
- Brown, David K, Penkler, David L, Amamuddy, Olivier S, Ross, Caroline J, Atilgan, Ali R, Atilgan, Canan, Tastan Bishop, Özlem
- Date
- 2017
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/125138
- Identifier
- vital:35735
- Identifier
- https://doi.10.1093/bioinformatics/btx349
- Description
- 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.
- Format
- 4 pages, pdf
- Language
- English
- Relation
- Bioinformatics, Brown, D.K., Penkler, D.L., Sheik Amamuddy, O., Ross, C., Atilgan, A.R., Atilgan, C. and Tastan Bishop, Ö., 2017. MD-TASK: a software suite for analyzing molecular dynamics trajectories. Bioinformatics, 33(17), pp.2768-2771, Bioinformatics volume 33 number 17 2768 2771 2017 1367-4803
- Rights
- Bioinformatics
- Rights
- Use of this resource is governed by the terms and conditions of the Oxford Academic Open Access statement (https://academic.oup.com/journals/pages/open_access)
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Tastan Bishop, Ozlem (Prof)
RU Research Unit in Bioinformatics (RUBi)
RU Department of Biochemistry, Microbiology and Biotechnology
| Thumbnail | File | Description | Size | Format | |||
|---|---|---|---|---|---|---|---|
| View Details Download | SOURCE1 | MD-TASK.pdf | 222 KB | Adobe Acrobat PDF | View Details Download |