title: Structure and thermodynamics of Mg:phosphate interactions in water: a simulation study.
abstract: The association of Mg(2+) and H2 PO4 (-) in water can give insights into Mg:phosphate interactions in general, which are very widespread, but for which experimental data is surprisingly sparse. It is studied through molecular dynamics simulations (>100 ns) by using the polarizable AMOEBA force field, and the association free energy is computed for the first time. Explicit consideration of outer-sphere and two types of inner-sphere association provides considerable insight into the dynamics and thermodynamics of ion pairing. After careful assessment of the computational approximations, the agreement with experimental values indicates that the methodology can be extended to other inorganic and biological Mg:phosphate interactions in solution.
authors.affiliation: Laboratoire de Chimie Moléculaire (CNRS UMR9168), Department of Chemistry, Ecole Polytechnique, 91128 Palaiseau (France).
authors.forename: Manjeet
authors.initials: M
authors.lastname: Kumar
authors.forename: Thomas
authors.initials: T
authors.lastname: Simonson
authors.forename: Gilles
authors.initials: G
authors.lastname: Ohanessian
authors.forename: Carine
authors.initials: C
authors.lastname: Clavaguéra
mesh_terms: D005740:Gases / Q000737:chemistry; D008274:Magnesium / Q000737:chemistry*; D017616:Magnesium Compounds / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D010710:Phosphates / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D005740:Gases; D017616:Magnesium Compounds; D010710:Phosphates; D014867:Water; C030781:magnesium phosphate; D008274:Magnesium
keywords: computer chemistry; free-energy simulations; molecular dynamics; molecular recognition; polarizable force field