PyContact is a GUI-based tool for rapid, versatile and customizable analysis of non-covalent interactions in molecular dynamics (MD) trajectories.
The PyContact tool is implemented in Python and is universally applicable to any kind of MD trajectory supported by the MDAnalysis package.
Its graphical interface enables both novices and experts to quickly analyze MD trajectories for non-covalent interactions (“contacts”). Thereby, contacts are evaluated in a distance- and geometry-based manner, independently of the biomolecule type.
A Tutorial with installation instructions and basic usage is available on this website. The development is hosted on GitHub.
If you use PyContact in a scientific publication, please cite:
PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations
Maximilian Scheurer, Peter Rodenkirch, Marc Siggel, Rafael C. Bernardi, Klaus Schulten, Emad Tajkhorshid and Till Rudack Biophysical Journal, Volume 114, Issue 3, 577-583
DOI: https://doi.org/10.1016/j.bpj.2017.12.003