PURPOSE: This protocol allows you to elucidate the energetics of individual residue pairs at the interface between 2 protein chains. To do this, it combines the Analyze Protein Interface and Calculate Interaction Energies protocols. The results from the Analyze Protein Interface are reported and the resulting groups "Interface Ligand Residues" and "Interface Receptor Residues" are used in the next stage which calculates the residue-residue interaction energies (vdw and columbic) between every residue in the first group with every residue in the second group. The resulting Heat Map shows energetically favorable interactions in blue and unfavorable interactions in red.

Note: The Input Typed Protein Complex parameter must specify a forcefield typed molecule.

USAGE: This protocol can be launched from both the Discovery Studio and Pipeline Pilot clients. To install in Discovery Studio only, go to the Protocol Explorer, right-click over the folder you want to add the protocol to, choose Import, navigate to the location of the Analyze Protein Interface res-res energies.xml file and enter it as the File Name.

REQUIREMENTS: Discovery Studio Collection. In order make use of all steps listed above, this protocol requires CHARMm or CHARMm Lite licenses.

DISCLAIMER: This custom protocol is compatible with Discovery Studio 2022.  The code or software provided by Dassault Systemes Biovia Corp. ("BIOVIA") is provided under the same license terms and restrictions as the underlying BIOVIA software it is intended to be used with, including license duration and location based restrictions, with the following exceptions.  This software is provided on an AS-IS and AS-AVAILABLE basis with no guarantee or warranty, and is not subject to maintenance, updates, or support.  When your license to use the underlying BIOVIA software terminates, your license to use this software will also terminate.  BIOVIA makes no warranty that this software will be usable for any purpose.

Example of the Heat Map generated in the Report: