DNA分子穿越纳米孔道过程中电解质溶液的输运特性

项目名称： DNA分子穿越纳米孔道过程中电解质溶液的输运特性

项目编号： No.11272197

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 胡国辉

作者单位： 上海大学

项目金额： 80万元

中文摘要： 纳米孔测序技术是极具应用前景的下一代DNA测序技术。电解质中的离子在电场作用下通过纳米孔道时产生电流，DNA分子穿越纳米孔时电流将产生堵塞。该技术通过测量不同核苷酸引起特定形式的电流改变确定生物分子的核酸序列。对于这个典型的多尺度、多物理场问题，理论上用基于微观的分子动力学模拟或者基于宏观的电流体力学方程都存在本质的困难。对某些关键问题，如电解质溶液中电流和纳米孔直径的关系，目前的理论、实验和模拟结果还存在一定的差异。本项目拟运用密度泛函理论，耦合Planck-Nernst方程和流体力学方程，并结合分子动力学模拟，研究电解质溶液中DNA分子穿越纳米孔的过程，重点分析流体输运、浓度极化层、纳米尺度水分子结构等因素对通过纳米孔的电流、DNA穿越速度的影响，并力图分析造成现有研究结果之间差异的原因。这些结果将对纳米孔测序技术的研究和开发有一定的意义，并加深人们对微纳米尺度流动现象的理解。

中文关键词： DNA；密度泛函理论；耗散粒子动力学；纳米孔；电解质溶液

英文摘要： Nanopore DNA sequencing is a promising new generation technique with potential applications. In electrolyte solution, ionic current through the nanopore can be detected if voltage is applied. DNA molecular translocating the nanopore will block the current. By measuring the characteristic modulation of the ionic current during nucleotide in the polymer through the nanopore, the sequence of bases in the polymer could be uncovered. As a tyipical multiscale and multiphysics problem, it is essentially difficult for theoretical investigation either by micrpscopic method, such as molecular dynamics simulation, or by macroscopic theory based on electro-hydrdynamical equations. Furthmore, there are still some important issues needed to be addressed. For example, the discrepancy of the available results on the dependence of ionic current on the nanopore diameter. The project aims at studying the DNA translocation in the aqueous electrolytes, by utilizing density functional theory coupling with Planck-Nernst equation and hydrodynamical equations. Molecular dynamics simulation will also be used to explore its microscopic characteristics. We will forcus on the influences of the fluid transportation, concentration polarization layer, as well as the water structure in nanoscale on the ionic current and DNA tranlocation velocit

英文关键词： DNA；density functional theory；dissipative particle dynamics；nanopore；aqueous electrolytes