3 years ago

Uranyl–Glutardiamidoxime Binding from First-Principles Molecular Dynamics, Classical Molecular Dynamics, and Free-Energy Simulations

Uranyl–Glutardiamidoxime Binding from First-Principles Molecular Dynamics, Classical Molecular Dynamics, and Free-Energy Simulations
Chad Priest, Bo Li, De-en Jiang
Using a suite of computational methods, we find that water solvation plays a critical role in dictating the binding configurations of the deprotonated forms of glutardiamidoxime with uranyl. Free-energy simulations of the binding processes in 0.5 M NaCl aqueous solution show very good agreement with the experiment. These insights will be useful for designing more efficient ligands and sorbents for extracting uranium from the sea.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b00711

DOI: 10.1021/acs.inorgchem.7b00711

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