Computational Medicinal Chemistry

Description

Our computational methods allow us to gain insight into systems relevant for medicinal chemistry on an atomic and molecular scale. We apply molecular docking to identify potential drug candidate molecules based on their atomic scale interactions with target proteins. To gain deeper understanding, including the development over time, of these interactions we also make use of molecular dynamics simulations. This type of simulation also allows us to gain more precise understanding of the actions and mechanisms involved in protein function, and, in context of free energy perturbation calculations, we can precisely quantify the strength of protein-ligand interactions. Finally, we use quantum chemical calculations to gain detailed insight into enzymatic catalysis in biological systems, as well as to support our colleagues working in synthetic chemistry by providing enhanced understanding of reaction mechanisms that can be used to alter and optimize experimental protocols.