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Scientific interests

  • Drug design
  • Modeling of structure and dynamics of membrane proteins
  • Action of molecular switches on activation pathway of GPCRs, agonist/antagonist sensors
  • Development of new methods for coarse-grain dynamics
  • Oligomerization processes of proteins and peptides
  • Interactions of proteins with graphene, carbon nanotubes and other electrode materials
  • Simulated mechanical unfolding of proteins
Membrane receptor with a membrane and water in a periodic box.

Membrane receptor with a membrane and water in a periodic box.


Major investigated proteins

  • G-protein-coupled receptors - GPCRs (rhodopsin, adrenergic / opioid / cannabinoid / chemokine / … receptors)
  • Bacteriorhodopsin, halorhodopsin
  • Membrane proteases including the γ-secretase complex (Alzheimer disease)
  • Glucose oxidase (for biosensors)

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