MD-TASK

MD-TASK is a software suite that employs graph theory, perturbation response scanning, and dynamic cross-correlation to analyze the physical motions of atoms in biological macromolecules in cell-like environments. It provides novel ways of interpreting MD simulations beyond traditional measurements, such as root mean square deviation, root mean square fluctuation and radius of gyration.

Topic

Molecular dynamics;Cheminformatics;Structure analysis;Small molecules

Detail

  • Operation: Molecular dynamics

  • Software interface: Command-line user interface

  • Language: R;Python

  • License: GNU General Public License v3

  • Cost: Free

  • Version name: 1.0.0

  • Credit: The National Institutes of Health (NIH) Common Fund, the National Research Foundation (NRF), South Africa.

  • Input: -

  • Output: -

  • Contact: o.tastanbishop@ru.ac.za

  • Collection: -

  • Maturity: -

Publications

  • MD-TASK: a software suite for analyzing molecular dynamics trajectories.
  • Brown DK, et al. MD-TASK: a software suite for analyzing molecular dynamics trajectories. MD-TASK: a software suite for analyzing molecular dynamics trajectories. 2017; 33:2768-2771. doi: 10.1093/bioinformatics/btx349
  • https://doi.org/10.1093/bioinformatics/btx349
  • PMID: 28575169
  • PMC: PMC5860072

Download and documentation

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