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应用ABEEM/MM模型研究异亮氨酸与水的氢键作用 被引量：3

Study on the H-bond interaction between isoleucine and H2O by ABEEM/MM model
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摘要 应用ABEEM/MM模型构建了异亮氨酸(Isoleucine)-水相互作用的势能函数,并将其运用到异亮氨酸与水组成的二聚体的研究中.在B3LYP/6-311++G(d,p)水平上,首先研究了异亮氨酸单体的几何构型,结果表明最稳定的构型是异亮氨酸的顺式结构,并用ABEEM/MM模型对其进行优化和电荷分布分析;其次研究了异亮氨酸与1个水的相互作用,通过分析氢键作用区域得到4种稳定构象,用ABEEM/MM和从头算方法计算稳定二聚体的结合能.数据表明,ABEEM/MM模型与从头算方法得到的结果有很好的一致性. We construct the potential energy function of isoleucine-water system by applying ABEEM/MM model（atom-bond electronegativity equalization method fused into molecular mechanics）.The potential is applied to study isoleucine-water dimer.First,we research the conformation of isoleucine monomer in B3LYP/6-311＋＋G（d,p） level,and the most stable conformation is cis-isoleucine.We optimize the configuration,and analyze the charge distribution of the configuration using ABEEM/MM model.Next,we study the interaction between isolecine and one water,obtain four stable structures according to the action region of hydrogen bonds.Using ABEEM/MM method and ab initio method,we compute the binding energy of these four structures.The obtained results in term of ABEEM/MM model are consistent with the ab initio data.
作者 杨忠志 金子琳
机构地区 辽宁师范大学化学化工学院
出处 《辽宁师范大学学报（自然科学版）》 CAS 2011年第1期54-58,共5页 Journal of Liaoning Normal University:Natural Science Edition
基金 国家自然科学基金项目(20633050 20873055 20703022)
关键词 ABEEM/MM 异亮氨酸 氢键作用 从头算 结合能 ABEEM/MM isoleucine the action of hydrogen bond ab initio binding energy
分类号 O641.121 [理学—物理化学]
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参考文献13

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共引文献35

同被引文献23

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引证文献3

二级引证文献9

辽宁师范大学学报（自然科学版）
2011年 第1期

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