Journal Article 14 ONIOM 12 Research Support, Non-U.S. Gov't 8 DFT 5 Ligands 2 Peptides 2 QM/MM 2 mehr ... Research Support, U.S. Gov't, Non-P.H.S. 2 geometry optimization 2 molecular docking 2 13C chemical shifts 1 AutoDock Vina 1 B3LYP 1 CH⋯O hydrogen bonding 1 Carbonic Anhydrase II 1 Carbonic Anhydrase Inhibitors 1 Cu-ZSM-5 1 D95(d,p) 1 EC 1.1.1.- 1 EC 4.2.1.- 1 Gaussian 1 Hydroxymethylglutaryl CoA Reductases 1 Hydroxymethylglutaryl-CoA Reductase Inhibitors 1 NBO 1 NMR 1 News 1 ONIOM MD simulation 1 ONIOM QM/QM’ 1 Pose prediction 1 PyMOL 1 weniger ...