The aim of our work is to achieve fundamental insight into complex bio- and medicinal chemistry systems with atomic details. Such knowledge is invaluable for understanding fundamental properties of life, such as cell signaling and cell-cell communication, but also for developing new drugs and as a tool to comprehend the results of advanced biophysical experiments.

We study the conformational properties of proteins and other bio-macromolecules, using a broad range of computational methods. Protein-protein, protein-ligand, lipid-protein, and drug-protein interactions are all biomolecular recognition events where dynamic properties play a pivotal role. Experimentally, it is extremely challenging to obtain such insight at the atomic level, and simulations can thus provide the dynamical “missing link” between structure and function.

Specifically, we study how substrate and drugs bind to the monoamine transporters involved in controlling human well-being (mood, appetite, etc.), and we perform simulations to clarify the origin of cytotoxicity in amyloid diseases such as Alzheimer’s and type 2 diabetes mellitus. We are also involved in studies of the function of antimicrobial peptides and G-quadruplexes that may play an important role in, e.g. cancer.

Our most important tools are supercomputers, 3D-vizualisation and advanced scripting. We collaborate with many experimental groups in obtaining this much wanted insight into the mechanisms of complex biochemical systems.