Makale detayı · 2017
MD-TASK: a software suite for analyzing molecular dynamics trajectories
- Yıl
- 2017
- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- YÖKSİS dergi adı Bioinformatics
- Katalog eşleşmesi (ISSN) Bioinformatics
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
OpenAlex · İngilizce
SUMMARY: 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. AVAILABILITY AND IMPLEMENTATION: MD-TASK has been open-sourced and is available for download from https://github.com/RUBi-ZA/MD-TASK , implemented in Python and supported on Linux/Unix. CONTACT: o.tastanbishop@ru.ac.za.
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Atıflar
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227 atıf
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Yerel katalogda bu makaleye atıf yapan 18 yayın (OpenAlex referans eşleşmesi; tam dünya listesi değildir).
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