Tuesday, June 30, 2020

Tutorial of splitting ligands into smaller pieces by MolAICal

1. Introduction
Sometime, to study the fragment properties of ligands, the ligands need to be split into smaller pieces. Here, MolAlCal (https://doi.org/10.1093/bib/bbaa161) provides a way to split ligands into small fragments according to rotatable bonds. In this tutorial, the method of fragment split is introduced based on the protocol of MolAICal.  


2. Materials
2.1. Software requirement
1) MolAICal: https://molaical.github.io

2.2. Example files
1) All the necessary tutorial files are downloaded from:
https://github.com/MolAICal/tutorials/tree/master/013-fragmentSplit 

 
For more detailed procedures, please go to https://molaical.github.io, and click the section named "Tutorials" in the left part of webpage. Once "Tutorials" open, you can freely find pdf file about this tutorial (see Figure 1):
                                                   Figure 1

You can repeat this tutorial according to the content of pdf file.