title: The first solvation shell of magnesium ion in a model protein environment with formate, water, and X-NH3, H2S, imidazole, formaldehyde, and chloride as ligands: an Ab initio study.
abstract: 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 (NH3, H2S, 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 NH3, formaldehyde, H2O, and H2S.
authors.affiliation: Pittsburgh Supercomputing Center, Pennsylvania 15213, USA.
authors.forename: D W
authors.initials: DW
authors.lastname: Deerfield
authors.forename: D J
authors.initials: DJ
authors.lastname: Fox
authors.forename: M
authors.initials: M
authors.lastname: Head-Gordon
authors.forename: R G
authors.initials: RG
authors.lastname: Hiskey
authors.forename: L G
authors.initials: LG
authors.lastname: Pedersen
mesh_terms: D002412:Cations; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002712:Chlorides / Q000737:chemistry; D003198:Computer Simulation; D005557:Formaldehyde / Q000737:chemistry; D006862:Hydrogen Sulfide / Q000737:chemistry; D007093:Imidazoles / Q000737:chemistry; D008274:Magnesium / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D015394:Molecular Structure; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D013930:Thromboxane-A Synthase / Q000037:antagonists & inhibitors; D014867:Water / Q000737:chemistry
chemical_list: D002412:Cations; D002712:Chlorides; D007093:Imidazoles; D011506:Proteins; D014867:Water; D005557:Formaldehyde; C029899:imidazole; D013930:Thromboxane-A Synthase; D008274:Magnesium; D006862:Hydrogen Sulfide