The team CTMB, Theoretical Chemistry and Biomolecular Modelling, enforces the research on computational chemistry and biophysics at the LIMA, bridging theory and experiment and thereby stimulating molecular innovation.   

Based on high-performance computing, we develop and apply biomolecular and QM/MM-based simulations to model chemical and biochemical processes at the atomic level. The goal of these simulations is to elucidate the molecular origin of chemical reactivity and biological activity. The focus is on the following two fundamental sources:

• Flexibility of molecular structures and topologies
• Speed and strength of molecular interactions

Understanding these factors is essential for the conception of potent inhibitors of therapeutic protein targets. We are currently developing a novel approach based on QM/MM-calculations to estimate the binding affinity of heterogeneous small molecules. On this topic the team collaborates with experts in organic synthesis and structural biology to design inhibitors that block the entry of virus into hosts cells.

Conformational changes and topological flexibility play also an important role in the course of chemical reactions. These fundamental processes occur on the nanosecond time scale. Accessing this time scale poses a major difficulty for quantum mechanics. To overcome this challenge, we make use of Markov state models and swarms of QM/MM-simulations. As an application, we investigate the reactivity of elusive radical species in collaboration with experts in the field of EPR spectroscopy.