Computational Medicinal Chemistry & Toxicology
Computational Medicinal Chemistry & Toxicology
In the specialization Computational Medicinal Chemistry & Toxicology you will utilize state-of-the-art computational approaches to study new molecules and to predict their properties and interactions with biological molecules. You will explore the fascinating structures of proteins and other drug targets using methods such as molecular docking, molecular dynamics, ab initio studies and free-energy calculations. Even before a molecule has been created and tested, you will be able to predict whether it is likely to have medicinal applications.
Programme components
- Compulsory courses (36)
- Major research project (42)
- Literature thesis and colloquium (12)
- Ethics and academic skills (6)
- Elective: minor research project; abroad/company; optional courses (24)
Course overview
| Period | Month | Course component (EC) | Category |
| 1 | Sep – Oct | Drug Action (6) | Compulsory course |
| Chemical Biology (6) | Compulsory course | ||
| 2 - 3 | Nov – Dec | ||
| 4 - 6 | Feb | Computational Design and Synthesis of Drugs (6) | Compulsory course |
| Mar - Jun | Computer-Aided Drug Design and Virtual Screening (6) | Compulsory course | |
| ADME Processes and Toxic Side Effects (6) | Compulsory course | ||
| Biomolecular Simulation in Medicinal Chemistry and Toxicology (6) | Compulsory course |
Research topics
Computer simulations to better understand toxicology
We computational chemists use computer simulations to investigate the structure and dynamics of cytochrome P450 enzymes. Moreover, we explore the interactions between these important metabolic proteins and smaller molecules. We utilize different methods to e.g. calculate the essential free binding energy for these interactions. The interdisciplinary character of the Drug Discovery and Safety master programme allows the computational chemists to closely collaborate with experimental laboratory researchers. With this approach, we aim to obtain a better understanding of the activity and toxicology of drugs and drug-like compounds.
A mutation of the metabolic cytochrome P450 enzyme results in different binding affinity for the drug R-propranolol, but not for S-propranolol
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: d.p.geerke@vu.nl
