Conformational Preference Classification of Integrin-Binding Ligands Using Free Energy Perturbation
Martin Vögele, Rezvan Shahoei, Loukas Petridis, Jing Li, Fu-Yang Lin, Lingle Wang, Timothy A. Springer, 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.
JACS Au · Sep 9, 2026Peer-reviewedBiophysics