Jover Jesús, Bosque Ramón, Sales Joaquim
Departament de Química Inorgànica, Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain.
Dalton Trans. 2008 Dec 7(45):6441-53. doi: 10.1039/b805860a. Epub 2008 Oct 8.
A theoretical model, based in density functional theory with the B3LYP functional and the DZVP basis set from Salahub, has been applied for the calculation of the binding affinity and cation basicity between the 20 common amino acids and the monovalent cations Li+, Na+, K+, Cu+ and Ag+. These magnitudes have been calculated for every combination of the five cations with the twenty amino acids, thus totalling 100 reactions. The highest binding affinities correspond to copper(I) (302.2-479.8 kJ mol(-1)), while potassium has the lowest values (115.6-192.4 kJ mol(-1)). The results of the calculations have been compared with both experimental and theoretical values from the literature when they are available. Also, an energy partitioning scheme has been used to evaluate the different factors that have an influence on the value of the amino acid-cation binding energy, mainly the preorganization energy of the ligand and the interaction energy between the cation and the different donor atoms and/or pi system of the amino acid. The procedure developed here can be used with a wide range of metal cations, including those pertaining to the first and second transition series.
基于密度泛函理论、采用Salahub的B3LYP泛函和DZVP基组构建的理论模型，已用于计算20种常见氨基酸与单价阳离子Li+、Na+、K+、Cu+和Ag+之间的结合亲和力和阳离子碱度。针对这五种阳离子与二十种氨基酸的每种组合都计算了这些量，共计100个反应。最高的结合亲和力对应于铜（I）（302.2 - 479.8 kJ mol(-1)），而钾的数值最低（115.6 - 192.4 kJ mol(-1)）。计算结果已与文献中可获取的实验值和理论值进行了比较。此外，还使用了一种能量划分方案来评估影响氨基酸 - 阳离子结合能值的不同因素，主要是配体的预组织能以及阳离子与氨基酸不同供体原子和/或π体系之间的相互作用能。这里开发的程序可用于多种金属阳离子，包括那些属于第一和第二过渡系列的阳离子。
