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.
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.
Harvey
Jeremy N
JN
Centre for Computational Chemistry, School of Chemistry, Cantock's Close, Bristol, UK. jeremy.harvey@bris.ac.uk
Zurek
Jolanta
J
Pentikäinen
Ulla
U
Mulholland
Adrian J
AJ
D002614:Chelating Agents / Q000737:chemistry*; D006157:Guanosine Monophosphate / Q000737:chemistry*; D006160:Guanosine Triphosphate / Q000737:chemistry*; D008274:Magnesium / Q000737:chemistry*
D002614:Chelating Agents; D006157:Guanosine Monophosphate; D006160:Guanosine Triphosphate; D008274:Magnesium