title: Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases.
abstract: Herein we briefly review theoretical contributions that have increased our understanding of the structure and function of metallo-beta-lactamases and ureases. Both are bimetallic metalloenzymes, with the former containing two zinc ions and the latter containing two nickel ions. We describe the use of several different methodologies, including quantum chemical calculations, molecular dynamic simulations, as well as mixed QM/MM approaches and how they have impacted our understanding of the structure and function of metallo-beta-lactamases and ureases.
authors.affiliation: Department of Chemistry, Quantum Theory Project, University of Florida, 2328 New Physics Building, P.O. Box 118435, Gainesville, Florida 32611-8435, USA.
authors.forename: Guillermina
authors.initials: G
authors.lastname: Estiu
authors.forename: Dimas
authors.initials: D
authors.lastname: Suárez
authors.forename: Kenneth M
authors.initials: KM
authors.lastname: Merz
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D008958:Models, Molecular; D011487:Protein Conformation; D011789:Quantum Theory; D014510:Urease / Q000737:chemistry* / Q000378:metabolism*; D015032:Zinc / Q000378:metabolism*; D001618:beta-Lactamases / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D014510:Urease; D001618:beta-Lactamases; D015032:Zinc