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Cover Image, Volume 36, Issue 5
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23849
Subject(s) - cover (algebra) , parametrization (atmospheric modeling) , series (stratigraphy) , citation , computer science , chemistry , crystallography , library science , physics , engineering , quantum mechanics , biology , mechanical engineering , paleontology , radiative transfer
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.