Conformation Search

Geometry Optimisation and Conformation Search

You will learn methods to perform geometry optimization using energy calculations and efficiently search for the stable conformations of molecules.

Crystal Structure Search

Optimization of Crystal Structure

You will learn methods to perform energy minimization of molecular crystals and identifying the most stable structure.

Structure Search of Crystal Polymorphs

You will learn the procedure for systematically searching multiple crystal polymorphs and identifying the most stable structure.

Protein-Peptide Docking

Protein-Peptide Docking

You will learn methods to predict the binding modes between proteins and peptide and apply them to drug design.