质子化甘氨酸二聚物与水分子的相互作用

被引:1
作者
陈金鹏
赵永平
刘静静
艾洪奇
机构
[1] 济南大学化学化工学院
关键词
质子化; 甘氨酸二聚物; 活化能; 相对稳定性;
D O I
10.13349/j.cnki.jdxbn.2011.04.005
中图分类号
O641.1 [化学键理论];
学科分类号
070304 ; 081704 ;
摘要
采用密度泛函方法(B3LYP),在6-31+G*基组水平上优化质子化的甘氨酸二聚物结合一分子水形成的所有复合物。比较这些复合物的相对能量,并计算了中性与两性复合物相互转化所需要的活化能。结果显示,当水分子结合在H2,H5,H6(左侧甘氨酸)上时,两性复合物要比中性复合物稳定。水分子结合到H5和H6位置时,GGH-cs构型的复合物很容易转化为GGH-zw构型的复合物。
引用
收藏
页码:367 / 370
页数:4
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