Coarse-Graining of Complex Liquids: Structure and Dynamics

俄勒冈州大学尤金的Marina Guenza获得了化学理论、模型和计算方法项目的奖项，该项目专注于理解合成聚合物材料和大型生物分子的分子结构与宏观性质之间的关系。计算机模拟对于提供关于液体的微观分子结构的信息是有用的，但是描述实验测量的宏观性质超出了传统模拟的计算能力。正在开发新的计算策略，以加速模拟，并将分子结构与不同温度和其他热力学条件下的宏观性质联系起来。这为研究新材料和生物分子（如蛋白质、DNA和RNA）的性质提供了重要工具。本项目使用粗粒化理论，该理论具有在整个粗粒化过程中保持结构和热力学一致性的理想性质。新的应用包括寻找在所需几何形状的软晶格中自组装的大分子结构。一个原始的方法是用于粗粒度的生物大分子，特别是蛋白质，DNA和RNA的动力学，这是基于朗之万方程的大分子在溶液中的动力学。这种方法还解释了局部构象障碍和内部疏水区域的存在。理论预测进行比较，从合作者在俄勒冈州大学的实验数据。

Marina Guenza at the University of Oregon Eugene is supported by an award from the Chemical Theory, Models and Computational Methods program focusing on understanding the relation between molecular structure and macroscopic properties of synthetic polymeric materials and large biological molecules. Computer simulations are useful to provide information about the microscopic molecular structure of a liquid, but describing the macroscopic properties that are measured experimentally exceeds the computational capabilities of traditional simulations. New computational strategies are being developed here to accelerate simulations and connect the molecular structure to the macroscopic properties for different temperatures and other thermodynamic conditions. This provides an important tool to study the properties of novel materials and biological molecules such as proteins, DNAs, and RNAs.This project uses a coarse-graining theory with the desirable property that structural and thermodynamic consistency are maintained throughout coarse-graining. Novel applications include the search for macromolecular structures that self-assmble in a soft crystal lattice of desired geometry. An original approach is used for the coarse-grained dynamics of biological macromolecules, specifically protein, DNA, and RNA, that is based on the Langevin equation for the dynamics of macromolecules in solution. This method also accounts for the presence of local conformational barriers and for internal hydrophobic regions. Theoretical predictions are compared to experimental data from collaborators at the University of Oregon.