Metadata-Version: 2.1
Name: trajcontacts
Version: 0.1.1
Summary: A package to caculate residue-residue contacts from MD trajectories
Home-page: https://github.com/midhunkmadhu14/residuecontactsparent
Author: Midhun K Madhu
Author-email: midhunkmadhu14@gmail.com
License: BSD 2-clause
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3
Description-Content-Type: text/markdown

The presence of a contact between two residues in a macromolecular system (proteins nucleic acids etc.) is established when the minimum interresidue heavy atom pair distance falls within a specified cutoff (4-5 Å) for a given majority (for example, 75% or above snapshots) of the simulation time.

This program heavily depends on MDTraj simulation analysis program (1)


How to cite:

Please add the following citations:

(1) McGibbon, R., et al. "MDTraj: a modern open library for the analysis of molecular dynamics trajectories." Biophysical journal 109.8 (2015): 1528-1532.

(2) Madhu, M. K., et al. "Delineating the Biased Signaling Mechanism in Mutated Variants of β2-Adrenergic Receptor Using Molecular Dynamics Simulations"


Copyright: Computational Biophysics and Soft Matter Group (https://home.iiserb.ac.in/~rkm/)
