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

ABSTRACT: 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 selectivity maps that can be used to read off the relative free energy associated with binding of different ions, and to provide an estimate of the importance of the various factors. Although our maps cannot capture all elements of real systems, it is remarkable that they produce differential site-bind

SUBMITTER: Thomas M 

PROVIDER: S-EPMC3010009 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature