What is it about?

This paper shows that a simple mathematical form of molecular model commonly used in practice that describes the interactions of ions in water is inadequate. This means that many biomolecular calculations can unknowingly involve the presence of solid electrolytes, making the calculations meaningless.

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Why is it important?

These results show that calculations involving some regularly used force fields for aqueous electrolytes can unknowingly involve precipitation of the solid.

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This page is a summary of: Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations, The Journal of Chemical Physics, April 2013, American Institute of Physics,
DOI: 10.1063/1.4801322.
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