Research Team "Computational modelling and dynamics of molecular complexes"

Our fields of activity at a glance

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.

Our Team participates in the Collaborative Research Centre 740:

SFB 740, Projekt B6

 

 

Links to some further projects of our team

Opens external link in current windowVoronoia4RNA

Opens external link in current windowMPPD

Opens external link in current windowRHYTHM

Opens external link in current windowNGL

Opens external link in current windowSuperLooper

Opens external link in current windowSuperLooper2

Opens external link in current windowVoronoia

Opens external link in current windowMDsrv

 

 

Contact

Prof. Dr. Peter Hildebrand
Guest professor
t: +49 30 450 524 190

Research database

For more details please use the Charité undefinedresearch database.