Research InterestsOur research focuses on the development and application of various computational methods in order to understand fundamental questions in chemistry and medicinal chemistry.
Current projects include:
Method development – often our method of choice in research is the valence bond (VB) approach due to its power of revealing chemical insight. We therefore try to further develop the method by defining its current status and confronting challenges which are at the forefront of chemistry. We have also combined the VB with molecular mechanics and developed the QM/MM method which allows using the VB approach to study enzymes and are further developing these capabilities.
Enzyme Design - Computer based enzyme design is one of the greatest challenges available to date. Using ideas and concepts from valence bond, we are trying to contribute to this fascinating field. We currently focus our studies on changing variants of haloalkane dehalogenase into more efficient catalysts.
Cannabinoids and/or endocannabinoids - cannabinoids and/or endocannabinoids belong to a very large class of chemical compounds with diverse activity within our body including appetite stimulation, motor control, anxiety and depression attenuation, and relief to an array of symptoms such as pain, nausea, and inflammation. The variance in their activity is suggested to stem from the fact that different compounds promote distinct conformations of canabinoid receptors, which may result in different signaling pathways (also called biased signaling). As such, these compounds have great potential therapeutic benefits. However, the molecular mechanisms underlying this differential signaling and its regulation by different ligands are not fully understood and are the main goal of our study. We focus are studies in understanding binding modes, affinities and signaling pathways of different cannabinoids and/or endocannabinoids to cannabinoid receptors.