Martin Vögele

The paper uses free energy perturbation to predict ligand efficacy in ion channels by analyzing state-specific binding thermodynamics across multiple families.

This paper presents AB-FEP, a computational method to classify integrin-binding ligands by their conformational preference, showing high accuracy and insights into ligand mechanisms.

This study investigates lipid diffusion in bilayers and monolayers, finding that water model properties significantly affect dynamics and suggesting the need for lipid model modifications.