Prediction of zwitterion hydration and ion association properties using machine learning.
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DOI: 10.1039/d3sm00062a
Abstract: Molecular dynamics simulations were performed to study the hydration and ion association properties of a library of zwitterionic molecules with varying charged moieties and spacer chemistries in pure water and with Na+ and Cl- ions.… read more here.
Keywords: association properties; hydration; hydration ion; ion association ... See more keywords