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Computational Medicinal Chemistry & Toxicology

A mutation of the metabolic cytochrome P450 enzyme results in different binding affinity for the drug R-propranolol, but not for S-propranolol

This specialization is all about using extremely fast computers to study new molecules and to predict their properties and interactions with biological molecules. Even before a molecule has been created and tested, you will be able to predict whether it is likely to have medicinal applications.

The fascinating structures of proteins and other drug targets are studied by using state-of-the-art computational approaches such as molecular docking, molecular dynamics, ab initio studies and free-energy calculations, leading to an improved understanding of the mode of action of biologically active molecules.

Research topics

Computer simulations to better understand toxicology
Our computational chemists use computer simulation to investigate the structure and dynamics of cytochrome P450 enzymes and the interaction of these important metabolic proteins with smaller molecules. Among others, different methods to calculate the essential free energy of binding are being studied. The interdisciplinary character of Drug Discovery and Safety allows for a close collaboration with experimental work to obtain a deeper understanding of the activity and toxicology of drugs and drug-like compounds.

Contact

If you would like to know more about Computational Medicinal Chemistry & Toxicology, please contact the Master coordinator:

Dr. Daan Geerke
Phone: +31 20 59 87606
E-mail: DP.Geerke@few.vu.nl