title: Molecular dynamics of a vanadate-dipeptide complex in aqueous solution.
abstract: Static geometry optimizations and Car-Parrinello molecular dynamics simulations with the BP86 density functional, as well as NMR chemical shift calculations at the GIAO-B3LYP level, have been used to assess structure, speciation, and dynamics of aqueous solutions of the vanadate-glycylglycine complex. According to the simulations, this complex should be formulated as five-coordinate, anionic [VO2(GlyGly')]- (GlyGly' = H2N-CH2-C(O)-N-CH2-CO2). The neutral conjugate acid is unstable in water, where it is deprotonated within a few picoseconds. Six-coordinate structural alternatives, [VO(OH)2(GlyGly')]-, are disfavored energetically and/or entropically. The hydration shell around [VO2(GlyGly')]- in water is characterized in terms of suitable pair correlation functions.
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany. buehl@mpi-muelheim.mpg.de
authors.forename: Michael
authors.initials: M
authors.lastname: Bühl
mesh_terms: D006033:Glycylglycine / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D012996:Solutions / Q000737:chemistry; D014638:Vanadates / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D012996:Solutions; D014867:Water; D006033:Glycylglycine; D014638:Vanadates