Our laboratory uses a variety of Molecular Dynamics (MD) and Quantum Mechanical/Molecular Mechanical (QM/MM) methods to study the mechanism of enzymatic reactions. Our preferred tools are DESMOND for MD simulations, and QSITE or GAUSSIAN for QM/MM simulations.
For details on our projects visit the following pages:
Human prolyl hydroxylase (PHD2)
bc1 complex and cytochrome c oxidase