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 visibili-ty at the scale of molecular.To simulate the interaction between montmorillonite and cell membrane,the ad-sorption of the amino acids clusters and phospholipids on montmorillonite surface was studied by molecular dy-namics simulation.Moreover,the heavy metal ions Cr(Ⅲ),Cr(Ⅵ),Cd(Ⅱ),Pb(Ⅱ)was added into the calcu-lation system to acquire its effect on the adsorption process.The results showed that amino acids and phospho-lipids 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 bio-molecules was found by the calculation of electronic structure with Density Fuctional Theory.During the process,montmorillonite acted as donor and the biomolecules acceptors.
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