Structure and Thermodynamics of Mg:Phosphate Interactions in Water: A Simulation Study

Manjeet Kumar 1 Thomas Simonson 2 Gilles Ohanessian 1 Carine Clavaguéra 1
1 LCM - Laboratoire de chimie moléculaire
2 BIOC - Laboratoire de Biochimie de l'Ecole polytechnique
Abstract : The association of Mg2+ and H2PO4− 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.
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Submitted on : Friday, January 30, 2015 - 4:29:21 PM
Last modification on : Saturday, June 22, 2019 - 11:46:04 AM

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Manjeet Kumar, Thomas Simonson, Gilles Ohanessian, Carine Clavaguéra. Structure and Thermodynamics of Mg:Phosphate Interactions in Water: A Simulation Study. ChemPhysChem, Wiley-VCH Verlag, 2014, pp.201402685. ⟨10.1002/cphc.201402685⟩. ⟨hal-01111619⟩

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