The objective of our research is to learn about and apply relationships between structure and properties of molecules. We are interested in all sorts of molecules, but have a special interest in pharmaceutically relevant molecules.
Most medicines exert their therapeutic effect by interaction with a protein or nucleic acid.
The part of the macromolecule where a particular drug binds is the receptor. A small molecule, such as a drug, that binds to a receptor is called a ligand. The interaction of ligand and receptor involves electrostatic attraction and repulsion, hydrogen bonding, and van der Waals contacts. These forces are the result of electronic distribution, steric shape, and conformational properties. Modern computer-based methods, such as molecular modeling, are well suited for predicting these molecular properties.