氨基酸团簇及磷脂在蒙脱石表面的电子传递计算模拟研究  

Electron transition of amino acids clusters and phospholipid on montmorillonite surface:a simulation research

作　　者：周青[1,2] 董发勤[2] 边亮[3] 孙仕勇[1,2] 郭玉婷[2,4] 霍婷婷[2] 

机构地区：[1]西南科技大学环境与资源学院,四川绵阳621010 [2]固体废物处理与资源化教育部重点实验室,四川绵阳621010 [3]中国科学院新疆理化技术研究所,乌鲁木齐830011 [4]西南科技大学生命科学与工程学院,四川绵阳621010

出　　处：《功能材料》2016年第4期129-133,138,共6页Journal of Functional Materials

基　　金：国家重点基础研究发展计划资助项目(2014CB846003);国家自然科学基金重点资助项目(41130746;41472310)

摘　　要：分子模拟以其在分子尺度上的可视性已成为界面作用研究的一项重要手段。本文通过分子动力学研究氨基酸团簇及磷脂分子与可吸入颗粒物蒙脱石的吸附来模拟蒙脱石进入人体后与人体细胞膜膜蛋白及磷脂分子的相互作用过程。另外在计算体系中加入重金属离子Cr(Ⅲ)、Cr(Ⅵ)、Cd(Ⅱ)、Pb(Ⅱ)以了解其对该过程的影响。模拟结果证明,氨基酸和磷脂均与蒙脱石具有较好的亲和性,但氨基酸强于磷脂。重金属离子则起到了促进作用。通过密度泛函理论研究作用前后分子的电子结构发现,相互作用过程中存在以蒙脱石为供体、氨基酸和磷脂为受体的电子传递。Molecular simulation has been an important tool in the study of interface interaction due to its visibility at the scale of molecular.To simulate the interaction between montmorillonite and cell membrane,the adsorption of the amino acids clusters and phospholipids on montmorillonite surface was studied by molecular dynamics simulation.Moreover,the heavy metal ions Cr(Ⅲ),Cr(Ⅵ),Cd(Ⅱ),Pb(Ⅱ)was added into the calculation system to acquire its effect on the adsorption process.The results showed that amino acids and phospholipids both had good affinity with montmorillonite.However,amino acids were stronger than phospholipids.Heavy metal ions then played a synergistic role.The electron transition between montmorillonite and the biomolecules was found by the calculation of electronic structure with Density Fuctional Theory.During the process,montmorillonite acted as donor and the biomolecules acceptors.

关 键 词：蒙脱石 氨基酸 磷脂 分子模拟 重金属离子 电子传递 

分 类 号：X513[环境科学与工程—环境工程] O561[理学—原子与分子物理]