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# Dynamic Network Analysis - Tutorial
A tutorial for the application of Dynamical Network Analysis using Generalized Correlations.
A series of tutorials for the application of Dynamical Network Analysis using Generalized Correlations.

The python module repository can be found at https://github.com/melomcr/dynetan

Expand All @@ -9,14 +9,64 @@ This tutorial was prepared and released along with the publication:

* [Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics trajectories. J. Chem. Phys. (2020). DOI: 10.1063/5.0018980](https://doi.org/10.1063/5.0018980)

## Tutorial index

**Long-form tutorial introducing the method and showcasing extensive analysis**

This tutorial will introduce the researcher to the fundamentals of Dynamical Network
Analysis and to the entire range of functionalities provided by this python module.
The system used as an example is a single protein enzyme bound to its substrate,
and its simulations are used as a starting point for correlation calculation,
community analysis, optimal path determination, comparisons between cartesian and
network distances, and finally interactive visualization.
The first file is a python notebook that explains the method as it processes the
trajectory. The second file is a jupyter notebook that exemplifies a pipeline for
interactive data analysis.
The tutorial concludes with the creation of files for VMD visualization and
rendering of publication-quality images.

* Tutorial-Step_1-ProcessTrajectory.ipynb
* Tutorial-Step_2-AnalysisAndPlots.ipynb

**Command-Line-Interface version of long-form tutorial**

These files are adaptations of the notebooks in the tutorial above which were
prepared to facilitate the remote execution of trajectory processing and analysis.

* Tutorial-Command-Line-Interface-Step_1.py
* Tutorial-Command-Line-Interface-Step_2.py

**Single-protein analysis**

This tutorial will cover the common case of a single protein being simulated for
community analysis and network visualization.
The first file is a python script that can be adapted to run in a remote cluster
through a command line interface (CLI). The second file is a jupyter notebook that
serves as a starting point for interactive data analysis. The tutorial concludes
with the creation of files for VMD visualization and rendering of publication-quality
images.

* Tutorial-Single-Protein-CLI-Step_1.py
* Tutorial-Single-Protein-Step_2.ipynb

**Non-canonical residue and ligands**

This tutorial shows how a researcher can apply the Dynamical Network Analysis
technique to a system containing non-canonical protein residues, lipids,
carbohydrates, and ligands such as drugs. It shows how interactive visualizations
and specialized module functions can be used to prepare a network representation
of complex ligands.

* Tutorial-Non-Canonical-and-Non-Proteic-Residues.ipynb

## Installing Requirements

There are two main ways to instll all dependencies to execute this tutorial: The first is by creating a Conda environment, the second is by manually installing system packages, and Python and R packages. We provide examples for both method below.
There are two main ways to install all dependencies to execute this tutorial: The first is by creating a Conda environment, the second is by manually installing system packages, and Python and R packages. We provide examples for both method below.

Building a Conda Environment
----------------

The easyest way to install all requirements for the execution of this tutorial is to create a Conda environment. Inside the folder *CondaEnv* you will find a recipe for an environment with all required Python and R packages.
The easiest way to install all requirements for the execution of this tutorial is to create a Conda environment. Inside the folder *CondaEnv* you will find a recipe for an environment with all required Python and R packages.
To create the environment using a terminal (a command line interface), simply go to the *CondaEnv* folder and run the following command:

conda env create -f environment.yml
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