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
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
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DOI：
10.1002/prot.340210307
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发表时间：
1995-03-01
期刊：
影响因子：
--
通讯作者：
PEDERSEN, LG
中科院分区：
文献类型：
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作者：
DEERFIELD, DW;FOX, DJ;PEDERSEN, LG
研究了Mg（II）离子在模型蛋白质环境中的第一配位壳层。络合物含有一个模型羧酸盐，镁（II）离子，各种配体（NH3，H2S，咪唑，甲醛）和水的水合约二价金属离子的几何优化。我们发现，对于具有相同的配位数的配合物，单齿羧酸镁（II）离子是大于10千卡摩尔（-1）更稳定的比双齿取向。咪唑是最稳定的配体，其次是NH3，甲醛，H2O和H2S。(C)1995 Wiley-Liss，Inc.
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. (C) 1995 Wiley-Liss, Inc.