BiophysicsJACS AuPeer-reviewed
Conformational Preference Classification of Integrin-Binding Ligands Using Free Energy Perturbation
Martin Vögele, Rezvan Shahoei, Loukas Petridis…·Jérémie Vendôme
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.
DOI 10.1021/jacsau.6c00653