Computational Biophysics

Computational Biophysics

The Computational Biophysics group explores the interactions, conformations, and function of biomolecules with simulations and modelling. We investigate how conformational changes of proteins are coupled to binding and function, and how membrane proteins cooperate in the shaping and adhesion of biomembranes.

Our research topics include:

1) Molecular recognition: We explore the interactions of proteins and carbohydrates with enhanced-sampling molecular dynamics simulations to obtain an atomistically detailed view of biomolecular recognition and assembly.

2) Protein binding mechanisms: In conformational selection and induced fit, a conformational change of a protein occurs either prior to or after ligand binding. We  investigate how this  temporal sequence of conformational changes and binding steps can be inferred from nuclear magnetic resonance measurements and stopped-flow chemical relaxation experiments.

3) Membrane-mediated cooperativity of proteins and particles: Besides direct interactions, indirect interactions mediated by membranes play an important role for the assembly and function of proteins and particles in membrane shaping and adhesion. We investigate the cooperative binding of proteins in membrane adhesion and the assembly of nanoparticles on membranes.

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