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Cover Image, Volume 38, Issue 22
Publication year - 2017
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.24873
Subject(s) - context (archaeology) , chemistry , cover (algebra) , formate , crystallography , imidazole , divalent , polarizability , computer science , lone pair , physics , stereochemistry , molecule , geography , engineering , organic chemistry , mechanical engineering , archaeology , catalysis
In the recognition sites of metalloproteins, the binding of the cation to some conjugated ligands as formamide, imidazole or formate, can occur out of the ligand plane. An improvement of the outof‐plane dependencies in the context of the polarizable SIBFA procedure was enabled by ‘smearing’ the conjugated sp and sp2 lone‐pairs above and below the atom bearer. On page 1897, Nohad Gresh and colleagues perform a calibration of complexes of these monoligands probed by a divalent cation: Zn(II), Mg(II) or Ca(II). They perform validations on several polyligated Zn(II), Mg(II) and Ca(II) complexes found in crystal structures of metalloproteins. (DOI: 10.1002/jcc.24830 )