Prof. Dr. Tom N. Grossmann
Department of Chemistry and
Amsterdam Institute for
VU University Amsterdam
“Adapting free energy perturbation simulations for large macrocyclic ligands: How to dissect contributions from direct binding and free ligand flexibility”
K Wallraven, FL Holmelin, A Glas, S Hennig, AI Frolov*, TN Grossmann* DOI: 10.1039/C9SC04705K
Thanks to our collaborators at AstraZeneca!