CAREER: Semiflexible Macromolecules with Secondary Structure: A Theoretical Approach based on the Edwards' Hamiltonian

职业：具有二级结构的半柔性高分子：基于爱德华兹哈密顿量的理论方法

• 批准号: 0132278
• 负责人: Gustavo Carri
• 金额: $ 45万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-06-01 至 2007-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0132278&HistoricalAwards=false
• 关键词: CAREER; Semiflexible; Macromolecules; Secondary; Structure

In this CAREER project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division, Carri will conduct fundamental research in the field of theoretical physical chemistry of single macromolecules. Specifically, he will construct first-principles models on the mesoscopic level to explain recent experimental results in the field of oligomers, copolymers and biopolymers. Models will be constructed from first-principles using an appropriately designed Edwards Hamiltonian that will take into account not only the stiffness of the polymer backbone, but also the tendency to form secondary structures (alpha-helices and beta-sheets). In the case of heteropolymers the effects of sequence distribution, stiffnesses of the different blocks, and the tendency to form secondary structures on the thermodynamic and mechanical properties of semiflexible copolymers will be explored. The second goal of this project is to improve the education of young scientists and stimulate high school students to pursue a career in science. The first objective will be achieved by developing a class suitable for graduate and senior undergraduate students in which the most important advances in theoretical physical chemistry of macromolecules will be explained and discussed. The second goal will be accomplished by giving simple though challenging problems to senior high school students and freshmen and sophomore undergraduates, allowing them to explore the world of computer simulations of macromolecules.Although initially studies of polymer elasticity were mostly useful in an industrial setting, they have proven more recently to be essential for understanding the function of biological macromolecules. Unlike industrial polymers, biological macromolecules have complex arrangements called secondary and tertiary structures. The full extent to which these structural arrangements determine the function of biological molecules has become clear only recently. In this work Dr. Carri will extend the theory of polymer elasticity to include the effect of structure on the computations of elastic behavior of complex macromolecules. This project is of critical value to allow for a quantitative study that will provide a deeper understanding of the physical properties of complex macromolecules like biopolymers as well as of carefully designed synthetic polymers that can form secondary structures. Ultimately these studies will transform our understanding of biology and bring about a less descriptive and more quantitative description of the cell. With respect to the education component, there is a strong need to have more polymer physics courses available for the non-polymer students as well as for those in polymer science. Introducing more computer projects enables the students to visualize the physics, something that excites them.

在化学部理论与计算化学计划资助的CAREER项目中，Carri将在单大分子的理论物理化学领域进行基础研究。具体来说，他将在介观水平上构建第一性原理模型来解释最近在低聚物、共聚物和生物聚合物领域的实验结果。模型将从第一性原理出发，使用适当设计的爱德华兹哈密顿量来构建，不仅要考虑聚合物骨架的刚度，还要考虑形成二级结构（α -螺旋和β -片）的趋势。在异聚物的情况下，序列分布、不同嵌段的刚度以及形成二级结构的倾向对半柔性共聚物的热力学和力学性能的影响将被探讨。该项目的第二个目标是提高青年科学家的教育水平，激励高中生从事科学事业。第一个目标将通过开发一个适合研究生和大四本科生的课程来实现，在这个课程中，大分子理论物理化学的最重要进展将被解释和讨论。第二个目标将通过向高中生和大一、大二本科生提供简单但具有挑战性的问题来实现，让他们探索计算机模拟大分子的世界。尽管最初对聚合物弹性的研究主要用于工业环境，但它们最近已被证明对理解生物大分子的功能至关重要。与工业聚合物不同，生物大分子具有复杂的排列，称为二级和三级结构。这些结构安排在多大程度上决定了生物分子的功能，直到最近才变得清楚。在这项工作中，Carri博士将扩展聚合物弹性理论，包括结构对复杂大分子弹性行为计算的影响。该项目对于定量研究具有关键价值，可以更深入地了解复杂大分子（如生物聚合物）的物理性质，以及精心设计的可以形成二级结构的合成聚合物。最终，这些研究将改变我们对生物学的理解，并对细胞进行更少的描述性和更多的定量描述。在教育方面，我们迫切需要为非高分子学生和高分子科学学生开设更多的高分子物理课程。引入更多的计算机项目可以让学生将物理可视化，这让他们感到兴奋。