Protein-ligand docking


We are developing novel hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) docking methods within the CHARMM simulation platform. The great advantage of developing a docking platform within such a general simulation platform is that all the potentials available within CHARMM are naturally also available to the docking code. We particularly focus on developing docking strategies that are suitable for enzymatic systems. Our docking platform allows in depth understanding of molecular recognition in enzymes.​

The docking platform is based on extensive scripting within CHARMM, and is readily modified by the user. This module is continuously being upgraded in our group.​

The Major Group 

Computational Chemistry • Chemical Biology • Materials Science