Unveiling the binding mode of adenosine deaminase inhibitors to the active site of the enzyme: implication for rational drug design

Abstract

Limongelli V, Marinelli L, Cosconati S, La Motta C, Sartini S, Mugnaini L, Da Settimo F, Novellino E, Parrinello M (2012) Sampling protein motion and solvent effect during ligand binding (2012) PNAS 109:1467-1472.