Bettina G. Keller

The paper identifies a cryptic allosteric pocket in DC-SIGN that modulates oligosaccharide binding through conformational changes and residue mutations.

The paper reveals an allosteric mechanism in Clostridioides difficile toxins using MD simulations and mutagenesis, showing a switchable interaction network that drives conformational changes.

The paper identifies a pre-bound state in the unbinding pathway of fluorinated BPTI variants using Random Acceleration Molecular Dynamics, showing fluorination stabilizes this state and lowers energy barriers.

This study investigates how N-methylation affects the conformational behavior of Gly5Sar-amanullin isomers using MD simulations and NMR, revealing structural differences between natural and unnatural forms.

The paper introduces a Python package for common-nearest-neighbour clustering with hierarchical clustering and result evaluation functionalities.

The paper identifies and characterizes two complex structures of the tandem WW domain of h-FBP21 bound to a peptide from SmB/B, revealing different ligand and domain orientations.

The paper investigates how pH affects calcium binding in langerin by simulating protonation effects and conformational changes.