Structure and Thermodynamics of Mg:Phosphate Interactions in Water: A Simulation Study |
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| Authors: | Dr Manjeet Kumar Dr Thomas Simonson Dr Gilles Ohanessian Dr Carine Clavaguéra |
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| Affiliation: | 1. Laboratoire de Chimie Moléculaire (CNRS UMR9168), Department of Chemistry, Ecole Polytechnique, 91128 Palaiseau (France);2. Laboratoire de Biochimie (CNRS UMR7654), Department of Biology, Ecole Polytechnique, 91128 Palaiseau (France) |
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| 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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| Keywords: | computer chemistry free‐energy simulations molecular dynamics molecular recognition polarizable force field |
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