BioinformaticsJournal of Computational ChemistryPeer-reviewed
Assessment of Molecular Mechanics-based Zn2+ Models in Mono- and Bimetallic Ligand Binding Sites
Okke Melse, Iris Antes, Ville R. I. Kaila, Martin Zacharias
The paper evaluates Zn2+ models in metalloproteins, finding that nonbonded models struggle while dummy-atom models perform best for octahedral coordination.
21 citations