Data and calculations used for the Netsci paper:
Stokely A, Votapka L, Hock M, Teitgen A, McCammon JA, McCullough A, Amaro R, NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation. ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-fjrpp This content is a preprint and has not been peer-reviewed.
Make sure that Netsci is installed and tested: https://github.com/netscianalysis/netsci.git
Activate the Netsci Conda environment
conda activate netsci
The dependency(ies) needed for this repository must be installed manually:
pip install matplotlib
conda install -c conda-forge ambertools
Instructions for how to run the analyses used in the paper can be found in the READMEs located in the various directories:
netsci_paper/
toy_systems/
README
proteinG/
README
serca/
README
If you use NetSci, or any of the data within this repository, please cite the following paper:
- Stokely A, Votapka L, Hock M, Teitgen A, McCammon JA, McCullough A, Amaro R, NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation. ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-fjrpp This content is a preprint and has not been peer-reviewed.
Copyright (c) 2024, Lane Votapka and Andy Stokely
Project based on the Computational Molecular Science Python Cookiecutter version 1.1.