新型核酸碱基分子设计及其功能性研究

项目名称： 新型核酸碱基分子设计及其功能性研究

项目编号： No.11504200

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 王梅

作者单位： 曲阜师范大学

项目金额： 20万元

中文摘要： DNA具有独特的纳米尺度、分子线性结构、物理化学稳定性、自组装和严格自我复制等优良性质，正逐步被应用于分子生物学和电子学领域。为了激发和调控DNA在构建纳米器件中的潜在应用价值，DNA修饰研究一直是人们关注的热点课题。项目围绕修饰功能化碱基的相干问题，构建有效的碱基修饰方案。运用密度泛函理论方法表征出修饰碱基的结构参数、电子性质和光谱特性等。明确不同修饰碱基的独特性质，并在此基础上运用分子动力学方法建立以修饰碱基为构筑单元的修饰DNA螺旋链，深入探讨修饰方案对修饰DNA的结构稳定性、电子光谱性质和电荷沿链传递机制等功能特性的影响，建立修饰结构与功能特性之间的构效关系。以期从分子层次上探索人工修饰和外部环境对天然DNA性质的影响，这对揭示天然及修饰DNA的差异性具有重要意义，同时这种理论设计和基本信息分析对组建新的生物器件和发展新型的分子电子器件也能提供重要理论信息。

中文关键词： 碱基修饰；电荷迁移；荧光光谱；DNA传导性

英文摘要： DNA presents significant advantages as a building block for nanostructured materials, as specific sequences of DNA can be easily manipulated using a large set of biochemical tools and protocols. These can both modify its existing biological functions and design and construct completely novel functionality. In addition to its standard role of encoding genetic information, DNA also possesses unique physical properties that make it amenable for use as a template or material for nanostructures. These include its mechanical stiffness and its ability to self-assemble driven by the specific recognition of complementary bases. Therefore，the design of new DNA motifs is a very interesting topic at present. To pursue suitable building blocks for functional DNA, this project tries to establish an effective base modification program. The relevant modified base structures and electronic properties are investigated by means of density functional calculations. Then, modified bases form base pairs specifically with their natural counterparts and assemble duplex helices which have comparable stability to native ones using molecular dynamics simulations. The corresponding base-pairing capabilities, charge transfer mechanism and fluorescent properties are discussed under the different ways of modification and environmental factors. We try to build modified structure-activity relationship between the structure and functional properties. The research of this project is of great significance that can reveal the difference of the natural and modified DNA, as well as it can provide important information about the synthesis of DNA molecular wire and molecular devices.

英文关键词： Base Modification ;Electron Transfer;Fluorescence Spectra;Conductivity of DNA