Projects

SynthImmune: Design of peptide-based immunogens for tackling malaria

Created in BioRender. Szablowski, D. (2026) https://BioRender.com/hpz7gwh The human immune system is powerful, yet it can be evaded …

SIMPLAIX Project 8: Machine-Learning Aided Multiscale Modeling of Interprotein Electron Transfer and Enzyme Mechanism

Cytochrome P450 enzymes (CYPs) are membrane-bound monooxygenases that play central roles in drug metabolism and steroid biosynthesis. They are able to …

CompIF: Efficient computation of intermolecular forces for biomolecular simulations

Molecular simulations enable the structure, dynamics, and interactions of biomolecules to be explored in detail. Trajectories (or movies) of the evolution …

SIMPLAIX Project 3: Combined quantum mechanics and molecular mechanics study of interprotein electron transfer

Electron transfer processes play an important role in many biological processes, such as photosynthesis, cellular respiration and drug metabolism. In this …

Structure-based drug discovery

Proteins are dynamic and constantly changing their shape. This flexibility not only presents a challenge to to structure-based drug design approaches …

Macromolecular interactions and diffusional association

We are developing methods to predict protein-protein interactions and how proteins bind to surfaces and membranes. These methods mostly rely on …

Protein structures in systems biology

We are working on developing approaches to bridge between protein structures and biochemical networks, from the molecular to the cellular level. …