Cover Image, Volume 36, Issue 5

ISSN： 0192-8651

Source： JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.36, Iss.5, 2015-02, pp. : v-vi

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Abstract

Todor Dudev,Mike Devereux, Markus Meuwly, Carmay Lim, Jean‐Philip Piquemal and Nohad Gresh present on page 285 (DOI: 10.1002/jcc.23801) a new parametrization of thewell‐established, polarizable SIBFA force field for the series of Li+—Cs+ alkali cations, which are of outstanding importance in a diversity of biochemical and bioinorganic processes. With direct application to the study of cation selectivity, illustrated here by Na+ at the mouth of a sodium ion channel, the delicate balance between different competing structures waswell accounted for using polarizablemolecular mechanics for the series of test complexes included in the study.