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
Abstract
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) |
| Divisions: | Faculty of Engineering and Natural Sciences > Academic programs > Industrial Engineering Faculty of Engineering and Natural Sciences > Academic programs > Materials Science & Eng. Faculty of Engineering and Natural Sciences |
| Depositing User: | Ali Rana Atılgan |
| Date Deposited: | 08 Aug 2018 20:58 |
| Last Modified: | 26 Apr 2022 09:57 |
| URI: | https://research.sabanciuniv.edu/id/eprint/35499 |
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MD-TASK: a software suite for analyzing molecular dynamics trajectories. (deposited 20 Aug 2017 20:20)
- MD-TASK: a software suite for analyzing molecular dynamics trajectories. (deposited 08 Aug 2018 20:58) [Currently Displayed]
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