DNA超分子水凝胶的粗粒化建模与模拟
本文选题：DNA水凝胶 + 粗粒化模型 ； 参考：《物理学报》2017年15期
【摘要】：DNA超分子水凝胶在生物、医学领域具有广阔的应用前景,基于计算模拟技术研究其分子结构与其宏观性能关系具有重要意义.归因于其复杂的结构和较大的相关时间空间尺度,目前针对DNA水凝胶的分子建模与模拟研究比较缺乏.本文建立了一种DNA水凝胶的粗粒化模型,采用分子动力学模拟的方法针对一种模块化纯DNA水凝胶进行了研究.模拟结果表明其凝胶态介观结构为多孔海绵状,其交联度与水凝胶的浓度成正相关,并得出了其转变温度的范围等.模拟结果与相关实验定性或半定量符合,表明该模型可能用于该模块化DNA水凝胶等类似系统的结构功能关系研究.
[Abstract]:DNA supramolecular hydrogels have broad application prospects in biological and medical fields. It is of great significance to study the relationship between molecular structure and macroscopical properties of DNA hydrogels based on computational simulation technology. Due to its complex structure and large time-space scale, molecular modeling and simulation of DNA hydrogels are scarce. In this paper, a coarse grained model of DNA hydrogel was established and a modularized pure DNA hydrogel was studied by molecular dynamics simulation. The simulation results show that the mesoscopic structure of the gel is porous spongy, and its crosslinking degree is positively related to the concentration of hydrogel, and the range of transition temperature is obtained. The simulation results agree qualitatively or semi-quantitatively with those of related experiments, indicating that the model may be used to study the structure-function relationship of similar systems such as modular DNA hydrogels.
【作者单位】： 中国科学院大学物理科学学院;中国科学院物理研究所;
【基金】：国家自然科学基金(批准号:21534007,11675180)资助的课题~~
【分类号】：O648.17
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