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1. Analysis, prediction and visualization of molecular complexes
- Knowledge based prediction of secondary and tertiary structure interactions of helical membrane proteins.
- Fragment based modelling of proteins and protein complexes using Cryo-Electron Microscopy (EM) data as constraints.
- Development of web applications for analysis, prediction and visualization of proteins and their complexes.
2. Structural dynamics of G protein coupled receptors (GPCRs)
Elucidation of the conformational space of GPCRs and its modulation by extracellular ligands and intracellular effector proteins by means of classical and umbrella sampling molecular dynamics simulations to address the issues of signaling specificity and biased signaling.
Computational modelling of receptor G protein or arrestin interactions to elucidate the mechanism of signal transduction.
3. Alzheimer's Disease
- Search for the structural determinants that lead to the production of toxic Aβ species, their aggregation to fibrils and the modulation of these processes by peptides or chemical compounds using molecular dynamics simulations and flexible docking.