dsDNA与TiO_(2)(110)在溶液中相互作用的动力学行为和机制  

The dynamic behavior and mechanism underlying the interaction between dsDNA and TiO_(2) (110) in solution

作　　者：杨晋 胡书环 刘雯 孟范超 YANG Jin;HU Shu-Huan;LIU Wen;MENG Fan-Chao(College of Life Sciences,University of Chinese Academy of Sciences,Beijing 100049,China;BGI-Shenzhen,Shenzhen 518083,China;Guangdong High-throughput Sequencing Research Center,Shenzhen 518083,China;Kangnian Medical Technologies Co.,Ltd.,Yantai 264030,China;Institute for Advanced Studies in Precision Materials,Yantai University,Yantai 264005,China)

机构地区：[1]中国科学院大学生命科学学院,北京100049 [2]深圳华大生命科学研究院,深圳518083 [3]广东省高通量测序工程技术研究中心,深圳518083 [4]康年医疗科技有限公司,山东烟台264030 [5]烟台大学精准材料高等研究院,烟台264005

出　　处：《原子与分子物理学报》2024年第1期154-160,共7页Journal of Atomic and Molecular Physics

基　　金：广东省基础与应用基础研究基金(2020A1515011069)。

摘　　要：金红石型TiO_(2)(110)在DNA传感领域具有广阔的应用前景,然而其与DNA在溶液中相互作用的动力学行为和机制尚不清楚.利用分子动力学模拟,深入研究了双链DNA (dsDNA)在初始时沿轴向平行或垂直于金红石型TiO_(2)(110)表面时二者在溶液中的相互作用.通过分析dsDNA在吸附后的稳定构型、吸附动力学过程和结构稳定性发现,与一些典型二维纳米材料不同,dsDNA倾向于水平吸附到TiO_(2)(110)表面.水平吸附不仅使得dsDNA的四种碱基均吸附到TiO_(2)(110)表面,增加了吸附稳定性,而且不破坏dsDNA的结构稳定性.进而,通过分析dsDNA与TiO_(2)(110)表面的相互作用能和水分子密度/数量发现,dsDNA的平行吸附可能源于二者之间的短程范德华和长程静电相互作用.此外,纳米级脱湿也增强了dsDNA的吸附.对dsDNA与TiO_(2)(110)在溶液中的相互作用研究有助于实现TiO_(2)(110)在DNA传感中的应用.Rutile TiO_(2)(110) is a promising material for applications in DNA sensing. However, the dynamic behavior and mechanism of its interaction with DNA in solution remain unclear. Employing molecular dynamics simulations, the present paper examines the interaction between double-stranded DNA(dsDNA) and rutile TiO_(2)(110) in solution with dsDNA being initially either parallel or normal to the TiO_(2)(110) surface. By analyzing the stable configuration after adsorption, adsorption kinetics, and structural stability of dsDNA, it is found that, unlike some typical two-dimensional nanomaterials, dsDNA tends to be parallelly adsorbed to TiO_(2)(110) surface. Parallel adsorption not only makes the four bases of dsDNA adsorb to the TiO_(2)(110) surface to increase the adsorption stability, but also does not damage the structural stability of dsDNA. Furthermore, by analyzing the interaction energy between dsDNA and TiO_(2)(110) and the density/number of water molecules, it is found that the parallel adsorption of dsDNA may be due to their short-range van der Waals and long-range electrostatic interactions. In addition, nanoscale dewetting also enhances the adsorption of dsDNA. The study on the interaction between dsDNA and TiO_(2)(110) in solution is helpful to realize the application of TiO_(2)(110) in DNA sensing.

关 键 词：过渡族金属氧化物 TiO_(2) DSDNA 相互作用机制 分子动力学模拟 

分 类 号：TQ134[化学工程—无机化工]