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The first solvation shell of magnesium ion in a model protein environment with formate, water, and X‐NH 3 , H 2 S, imidazole, formaldehyde, and chloride as ligands: An ab initio study
Author(s) -
Deerfield David W.,
Fox Douglas J.,
HeadGordon Martin,
Hiskey Richard G.,
Pedersen Lee G.
Publication year - 1995
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.340210307
Subject(s) - imidazole , formate , formaldehyde , solvation , magnesium , solvation shell , chemistry , chloride , inorganic chemistry , ion , stereochemistry , organic chemistry , catalysis
The first coordination shell of an Mg(II) ion in a model protein environment is studied. Complexes containing a model carboxylate, an Mg(II) ion, various ligands (NH 3 , H 2 S, imidazole, and formaldehyde) and water of hydration about the divalent metal ion were geometry optimized. We find that for complexes with the same coordination number, the unidentate carboxylate–Mg(II) ion is greater than 10 kcal mol −1 more stable than the bidentate orientation. Imidazole was found to be the most stable ligand, followed in order by NH 3 formaldehyde, H 2 O, and H 2 S. © 1995 Wiley‐Liss, Inc.