A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres.
Ligand Field Molecular Mechanics based on homoleptic model systems delivers accurate, unbiased geometries of complete mononuclear blue copper proteins about four orders of magnitude faster than comparable QM/MM calculations.
Deeth
Robert James
RJ
Department of Chemistry, University of Warwick, Coventry, UK CV4 7AL. r.j.deeth@warwick.ac.uk
D001665:Binding Sites; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008024:Ligands; D008667:Metalloproteins / Q000737:chemistry*; D008954:Models, Biological; D008958:Models, Molecular; D010084:Oxidation-Reduction; D017434:Protein Structure, Tertiary
D008024:Ligands; D008667:Metalloproteins; D003300:Copper