Structural Biology

Structural Immunoinformatics in the TCR/pMHC Interface

The interactions between heterodimeric alpha/beta T cell receptors (TCR) and the major histocompatibility complex (MHC) bound peptides is an essential mechanism in adaptive immunology. While the background of binding between the peptide and MHC (pMHC) is well understood the recognition process between pMHC and TCR is still a scientific challenge only few predictive methods were published on this issue.Therefore the aim of this project is to sample the configurational space of a large numbers of TCRpMHC complexes and search for systematic properties in their dynamics.

Fragment-based loop modelling applied to X-ray crystallography

This project aims to combine the successful fragment-based loop modelling approach, FREAD, with experimental information from X-ray crystallography experiments. This will enrich crystallographic model building tools with information not available from the electron density and vice-versa. The knowledge gained will ultimately be applied to the modelling of membrane protein complexes.

Three-dimensional modelling of membrane protein complexes

Membrane proteins make up about 30% of known proteins and over half of current drug targets. Knowledge of their structure is invaluable for the design of new effective drugs. This project aims to predict their three-dimensional structure in their natural biological assembly, i.e. in complex with other membrane and membrane-associated proteins. This will be achieve through the combination of recently developed computational approaches for membrane protein modelling with a variety of experimental information.

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