Petra Imhof

Research Focus

Our research aims at understanding chemical and physical processes in biological macromolecules such as proteins and enzymes by means of computer simulations.

At finite, e.g. physiological temperature, molecules are not static entities with a fixed geometry but rather exhibit dynamics, occupying and interchanging between several conformational and configurational states. Often, only a few of those states render the molecule functional, such as the folded form of a protein. And even so often, the transition between states is associated with function such as the switching in a signalling protein, or the chemical reaction catalysed by an enzyme. Both, the intrinsic probability to populate different states as well as the probabilities for transitions between them are influenced by the physical conditions and the molecules’ interactions with their environment. Molecular simulations allow us explore the underlying interplay of dynamics, interaction, and reactivity.

We are targeting the rational development of biomimetic substitutes for enzymes (catalysts), the design of specific inhibitors and rational protein engineering, using molecular dynamics simulations and combined QM/MM approaches. Current applications are protein-substrate interaction and substrate recognition, exploring enzymatic reaction pathways and enzymatic catalysis as well as photoinduced transformations from conformational transitions to reactions.