Projects
Our main aim is to develop and apply computer-aided methods to model, simulate and predict how biomolecules interact. The focus is on the interactions of proteins. The methods make use of three-dimensional macromolecular structures and combine approaches based on physicochemical principles with those of chemo- and bio-informatics.
Some of our projects are described on this page.
SynthImmune: Design of peptide-based immunogens for tackling malaria
The human immune system is powerful, yet it can be evaded by certain types of cancer and infection, leading to severe …
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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 …
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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 …
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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 …
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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 …
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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 …
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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. …
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