title: QM/MM studies of enzymes.
abstract: Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid progress both methodologically and with respect to their range of application. Mechanistic studies on enzymes, including contributions towards the understanding of enzyme catalysis, continue to be a major target. They are joined by calculations of pK(a) values, redox properties, ground- and excited-state spectroscopic parameters, and excited-state dynamics. Methodological advances include improved QM/MM schemes, in particular new approaches for an effective treatment of the QM-MM electrostatic interactions, and the incorporation of new efficient and accurate QM methods in QM/MM schemes.
authors.affiliation: Max-Planck-Institut für Kohlenforschung, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Hans Martin
authors.initials: HM
authors.lastname: Senn
authors.forename: Walter
authors.initials: W
authors.lastname: Thiel
mesh_terms: D002384:Catalysis; D004798:Enzymes / Q000737:chemistry* / Q000378:metabolism; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D004798:Enzymes