流场环境下打结高分子链的构象及动力学行为的研究

项目名称： 流场环境下打结高分子链的构象及动力学行为的研究

项目编号： No.11504033

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： 温晓会

作者单位： 成都理工大学

项目金额： 20万元

中文摘要： 打结高分子链在自然界是普遍存在的，其自身具有复杂的拓扑结构。对于打结的DNA和蛋白质,要实现其生命过程需要流动的体液环境,因此研究流场环境下打结高分子链的构象及动力学行为具有重要意义。项目拟采用分子动力学方法（MD）结合多粒子碰撞动力学方法（MPCD）研究高/低流速的流场环境对不同结点类型的打结高分子链的构象及动力学过程的影响，分析流体力学效应对研究结果的影响；探索复杂流场下打结高分子链的运动转变模式及流场环境对打结高分子链穿孔行为的影响;在此基础上，进一步探讨流场环境下线性打结链与环形打结链之间的构象及动力学的差异。通过这些特性的研究，将帮助我们从深层次理解打结高分子链在流场环境下的形变及动力学过程，从而对生命过程实现的物理机制有一定认识。

中文关键词： 打结高分子链；流场；多粒子碰撞动力学；构象；动力学行为

英文摘要： Knotted polymer chain, with complex topology, is ubiquitous in nature. For knotted DNA and proteins, only if they exist in a fluid environment, can they participate in the life processes. Therefore, studying the conformations and dynamics behaviors of the knotted polymer chain under flow field is of great significance. we adopt molecular dynamics method (MD) combined with multi-particle collision dynamics method (MPCD) to study the influences of the high/low velocity of flow field on the conformations and dynamics processes of the knotted polymer chains with various knot types, and analyze the effects of the fluid mechanics on the research results; We investigate the movement patterns transformation of the knotted polymer chain under complex flow field as well as the influences of flow field environment on the knotted polymer chain’s translocation through a channel; Furthermore, we explore the differences of the conformations and the dynamics behaviors between the knotted linear polymer chain and the knotted ring polymer chain. The study of these properties deepens our understanding of the deformation and dynamics processes of the knotted polymer chain under flow field environment, and improves our knowledge of the physical mechanisms on the life processes execution.

英文关键词： knotted polymer chain;flow field;Multi-Particle Collision Dynamics;conformations;dynamics behaviors