Zoe Cournia

This study maps the free energy landscape of K-Ras4B dimerization using simulations, revealing multiple interfaces and showing the G12D mutant forms more diverse dimers than wild-type.

This study compares ABFE and MSM methods for calculating binding free energies of a small molecule to an IDP, finding that MSM provides more consistent results.

This study investigates the binding modes and affinity of BMAA and its carbamate adducts to GluR2 compared to glutamate, finding comparable binding affinity for the adducts.

This study evaluates K-Ras4B dimer interfaces and finds that Raf effectors stabilize dimers on the membrane, identifies a dynamic water channel, and suggests modulating membrane interactions as a potential therapeutic strategy.

The paper develops an ensemble machine learning method to predict membrane-penetrating amino acids in peripheral membrane proteins, achieving high accuracy on an independent test set.