Contact Map¶
Frequently, we characterize states (especially in biomolecular systems) in terms of the contacts between specific residues or atoms. When trying to identify the specific contacts of interest, it can be useful to look at all the contacts. This module provides tools for mapping and identifying contacts in trajectories.
Purpose of Module¶
Contacts can be an important tool for defining (meta)stable states in processes involving biomolecules. For example, an analysis of contacts can be particularly useful when defining bound states during a binding processes between proteins, DNA, and small molecules (such as potential drugs).
The contacts analyzed by contact_map can be either intermolecular or intramolecular, and can be analyzed on a residue-residue basis or an atom-atom basis.
This package makes it very easy to answer questions like:
- What contacts are present in a trajectory?
- Which contacts are most common in a trajectory?
- What is the difference between the frequency of contacts in one trajectory and another? (Or with a specific frame, such as a PDB entry.)
- For a particular residue-residue contact pair of interest, which atoms are most frequently in contact?
It also facilitates visualization of the contact matrix, with colors representing the fraction of trajectory time that the contact was present.
Background Information¶
This is an independent module, but it builds on tools developed in MDTraj.
Testing¶
This module can be installed with conda, using conda install -c
conda-forge contact_map. To install the specific version associated with
this module, use conda install -c conda-forge contact_map==0.2.0
Tests for this module can be run with pytest. Install pytest with pip
install pytest and then run the command py.test from within the
directory with the source code, or py.test --pyargs contact_map from
anywhere after installation.
Source Code¶
The source code for this module, and modules that build on it, is hosted at https://github.com/dwhswenson/contact_map. This module specifically includes everything up to and including release 0.2.