title: Combined quantum and molecular mechanics calculations on metalloproteins.
abstract: The combination of quantum mechanics and molecular mechanics (QM/MM) methods is one of the most promising approaches to study the structure, function and properties of proteins. The number of QM/MM applications on metalloproteins is steadily increasing, especially studies with density functional methods on redox-active metal centres. Recent developments include new parameterised methods to treat covalent bonds between the quantum and classical systems, methods to obtain free energy from QM/MM results, and the combination of quantum chemistry and protein crystallography.
authors.affiliation: Department of Theoretical Chemistry, Lund University, Chemical Centre, PO Box 124 S-221 00, Lund, Sweden. Ulf.Ryde@teokem.lu.s
authors.forename: Ulf
authors.initials: U
authors.lastname: Ryde
mesh_terms: D018360:Crystallography, X-Ray; D008667:Metalloproteins / Q000737:chemistry*; D008958:Models, Molecular; D011487:Protein Conformation; D011789:Quantum Theory
chemical_list: D008667:Metalloproteins