title: Comment on "Molecular dynamics DFT:B3LYP study of guanosinetriphosphate conversion into guanosinemonophosphate upon Mg2+ chelation of alpha and beta phosphate oxygens of the triphosphate tail" by Alexander A. Tulub, Phys. Chem. Chem. Phys., 2006, 8, 2187.
abstract: A recent paper in this journal uses molecular dynamics methods to study hydrolysis of guanosine triphosphate (GTP). The author reports that cleavage of the molecule occurs in less than 5 ps, and leads to a number of fragments including a free oxygen atom and a reduced magnesium ion. This conclusion is not in agreement with the known biochemistry and chemical reactivity of GTP or with previous computational studies of its hydrolysis reaction.
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, Cantock's Close, Bristol, UK. jeremy.harvey@bris.ac.uk
authors.forename: Jeremy N
authors.initials: JN
authors.lastname: Harvey
authors.forename: Jolanta
authors.initials: J
authors.lastname: Zurek
authors.forename: Ulla
authors.initials: U
authors.lastname: Pentikäinen
authors.forename: Adrian J
authors.initials: AJ
authors.lastname: Mulholland
mesh_terms: D002614:Chelating Agents / Q000737:chemistry*; D006157:Guanosine Monophosphate / Q000737:chemistry*; D006160:Guanosine Triphosphate / Q000737:chemistry*; D008274:Magnesium / Q000737:chemistry*
chemical_list: D002614:Chelating Agents; D006157:Guanosine Monophosphate; D006160:Guanosine Triphosphate; D008274:Magnesium