Molecular BiologyChemMedChemPeer-reviewed
Protonation effects in protein-ligand complexes - a case study of endothiapepsin and pepstatin A with computational and experimental methods
Helge Vatheuer, Oscar Palomino‐Hernández, Janis Müller…·Paul Czodrowski
The paper investigates protonation states in the Endothiapepsin/PepstatinA complex using computational and experimental methods, revealing non-default protonation states and their impact on binding energy calculations.