scipion-chem-rosetta

Rosetta includes algorithms for computational modeling and analysis of protein structures. It has enabled notable scientific advances in computational biology, including de novo protein design, enzyme design, ligand docking, and structure prediction of biological macromolecules and macromolecular complexes.

From Scipion-chem, we have mainly integrated protocols for the preparation of the protein receptors and the docking process, using DARC.

Installation

A) Requirements

In order to use this plugin, you need to install first scipion-chem.

B) Installation steps

Install the stable version

Through the plugin manager GUI by launching Scipion and following Others >> Plugin Manager, or

scipion3 installp -p scipion-chem-rosetta

Developer’s version

Download repository:

git clone https://github.com/scipion-chem/scipion-chem-rosetta.git

Install:

scipion3 installp -p /path/to/scipion-chem-rosetta --devel

Warning

Installation of the stable version through the Plugin Manager or with the command provided above is not available yet.

Please install the developer version until a stable version is released, or install the latest stable version with the following steps:

cd /path/to/scipion-chem-rosetta && git checkout master && scipion3 installp -p . --devel

Protocols

Rosetta Receptor Preparation: Prepares an AtomStruct object containing a protein file for docking.
Rosetta DARC Docking: Follows the DARC docking procedure.
Electronic Map Modelling: Generates a set of possible atomic structures which fit an electronic density map. The protocol has been integrated as the first step for a global and local Cryo-EM map quality assessment.