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Mapping the importance of four factors in creating monovalent ion selectivity in biological molecules

Thomas, Michael; Jayatilaka, Dylan; Corry, Ben


The ability of macrocycles, enzymes, ion channels, transporters, and DNA to differentiate among ion types is often crucial to their function. Using molecular dynamics simulations on both detailed systems and simple models, we quantify the importance of several factors which affect the ion selectivity of such molecules, including the number of coordinating ligands, their dipole moment, and their vibrational motion. The information resulting from our model systems is distilled into a series of...[Show more]

CollectionsANU Research Publications
Date published: 2011-01
Type: Journal article
Source: Biophysical Journal
DOI: 10.1016/j.bpj.2010.11.022
Access Rights: Open Access


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