title: Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes.
abstract: The application of quantum mechanics/molecular mechanics (QM/MM) methods in transition metal chemistry is growing steadily. It becomes therefore appropriate to assess the importance of a number of technical issues associated to their implementation. This work presents the discussion of several of these issues, including the eventual need for conformational searches, the choice of the MM force field and the possibility of its tuning. The examples presented here prove that a proper handling of these technical aspects can lead to an improvement in the efficiency and quality of QM/MM calculations.
authors.affiliation: Unitat de Química Física, Edifici Cn, Universitat Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Balcells
authors.forename: Galí
authors.initials: G
authors.lastname: Drudis-Solé
authors.forename: Maria
authors.initials: M
authors.lastname: Besora
authors.forename: Nicole
authors.initials: N
authors.lastname: Dölker
authors.forename: Gregori
authors.initials: G
authors.lastname: Ujaque
authors.forename: Feliu
authors.initials: F
authors.lastname: Maseras
authors.forename: Agustí
authors.initials: A
authors.lastname: Lledós
mesh_terms: D004220:Disulfides / Q000737:chemistry; D006860:Hydrogen Bonding; D019216:Metals, Heavy / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry; D009944:Organoplatinum Compounds / Q000737:chemistry; D009992:Osmium / Q000737:chemistry; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry; D013816:Thermodynamics; D014805:Vitamin B 12 / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D004220:Disulfides; D019216:Metals, Heavy; D009942:Organometallic Compounds; D009944:Organoplatinum Compounds; D009992:Osmium; D012428:Ruthenium; C019476:mecobalamin; D014805:Vitamin B 12