自组装DNA计算中的电荷迁移机理及其可控性研究

As the carrier of genetic information, DNA posses the unique recognition mechanism between moleculars in nanoscale double-helix configuration, which can be used as the candidate material for molecular devices to construct nanometer circuit. Molecular self-assembly is an important method used to form the molecular devices.In DNA self-assembly system, the distribution and migration of charge in intramolecular and intermolecular is a interdisciplinary research field which involves the physics, microelectronics, and materials science. Based on DNA self-assembly system, the aim of this project is to study the distribution, the migration the controllability of charges. By measuring the photoelectric parameters of self-assembly system, the distribution and transportation of charge is studied on basis of the charge carrier and the eigen state of polaron, which contribute to construct controllable model for charge. The content of this project is composed of three parts: the database building of charge thermal dynamic parameters in self-assembled system; the construction of algorithms for efficient data processing and DNA Tile design；and the construction of control model for structural characterization of charge transfer in self-assembly system.

DNA分子是存储遗传信息的载体，因其独特的分子间识别机制和纳米级双螺旋空间构型，可用作设计分子器件的候选材料，用于构造纳米电路。分子电路中，分子自组装是器件形成的重要方式之一。组装体系中，分子内及分子间的电荷分布及电荷迁移情况具有重要的研究价值。目前已成为物理学、微电子学及材料科学等多学科交叉领域的研究热点。本课题以自组装体系为对象，通过DNA自组装体系中电荷分布及迁移机理分析，开展自组装体系内电荷传输过程的可控性研究。拟以电荷载流子为切入点，从分析极化子的本征状态出发，通过组装体系中表征DNA分子光、电性质的热动力学参数的测定，分析体系内电荷分布及传输情况，实现可控分子电路研究。主要研究内容为：构建描述自组装DNA体系电荷状态的热动力学参数数据库；设计高效数据处理算法及DNA Tile生成算法；构造表征自组装DNA计算体系的可控性电荷传输模型。

DNA分子具有独特的分子间识别机制和及空间构型，已被用作构建分子结构器件的备选材料，用于构造纳米电路。分子间的自组装现象是组建分子器件的重要方式，DNA分子组装体系中，分子间的电荷分布及电荷迁移现象已成为多学科交叉领域的研究热点。本课题通过研究DNA分子的自组装体系，通过构造相应的DNA分子瓦，设计了相应的算法，给出了DNA分子瓦及组装体系的模型，开展了DNA自组装体系的电荷传输机制研究，实现可控分子电路设计。在此基础上，开展了DNA自组装计算在信息安全领域中的应用研究，仿真结果表明研究方法的可行性及有效性。