平行板纳米通道中生物分子迁移的分子模拟  

Molecular Simulation of Flow Characteristics of the Biomolecules and Ions in Parallel-Plate Nanofluidic Channels

作　　者：刘坤[1] 张晓玲[2] 肖松文[1] 巴德纯[1] 

机构地区：[1]东北大学机械工程与自动化学院,辽宁沈阳110819 [2]首都航天机械公司,北京100076

出　　处：《东北大学学报（自然科学版）》2011年第7期1012-1015,共4页Journal of Northeastern University(Natural Science)

基　　金：国家自然科学基金资助项目(50806009);教育部高等学校博士学科点专项科研基金资助项目(20070145081);中央高校基本科研业务费专项资金资助项目(N100403006)

摘　　要：基于GROMACS程序包,建立了蛋白质分子和离子在平板型纳米通道内的流动模型,对3.1 nm高的平行板纳米通道内的迁移过程进行了分子模拟,并对均方根偏差分布、水分子密度分布、离子浓度分布等模拟结果进行了讨论.结果表明:水分子在壁面附近出现分层现象,并且形成致密层,密度达到2 500 kg/m3,在中间区域分布平稳;蛋白质分子在离子和电场作用下做翻转和平移运动,沿着电场方向通过管道;通过比较通道表面带电和不带电两种情况下的粒子分布,得出通道壁面对溶液中离子的静电作用是出现"电荷倒置"现象的原因.Molecular simulations were performed to simulate the transport process of biomolecules in parallel-plate nanofluidic channels based on GROMACS program package. Models were built with a series of simplifications and assumptions and simulated the process in the 3.1 nm high channel.Then the simulation results were discussed,such as the RMSD（root mean square deviations）,density distribution of water molecules,and concentration distribution of the ions.The following conclusions were drawn：near the channel wall,water molecules delaminate and form compact layers with a density high up to 2 500 kg/m3 while the distribution is smooth in the middle area.The protein molecules pass through the channel along the electric field direction accompanying with rotations and translations due to the function of ions and electric field.The main reason for the charge inversion phenomenon is the electrostatic effect of the channel wall on the ions after comparing the ion distributions under charged and uncharged surfaces.

关 键 词：分子模拟 纳流控 蛋白质分子 离子 迁移特性 

分 类 号：TB115[理学—数学]