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

在这个由化学部理论和计算化学计划资助的职业项目中，CARI将在单分子理论物理化学领域进行基础研究。具体地说，他将在介观水平上构建第一原理模型，以解释低聚物、共聚物和生物聚合物领域的最新实验结果。模型将从第一原理出发，使用适当设计的爱德华兹哈密顿量来构建，该哈密顿量不仅考虑了聚合物主链的刚性，还考虑了形成二级结构(α-螺旋和β-折叠)的倾向。在杂化聚合物的情况下，将探索序列分布、不同嵌段的刚性以及形成二级结构的倾向对半柔性共聚物热力学和力学性能的影响。该项目的第二个目标是改善青年科学家的教育，并激励高中生追求科学事业。第一个目标将通过开发一个适合研究生和高年级本科生的课程来实现，在这个课程中，将解释和讨论高分子理论物理化学中最重要的进展。第二个目标将通过给高中生、大一和大二的本科生提供简单但具有挑战性的问题来实现，允许他们探索大分子的计算机模拟世界。尽管最初对聚合物弹性的研究大多在工业环境中有用，但最近证明它们对于理解生物大分子的功能是必不可少的。与工业聚合物不同，生物大分子具有称为二级结构和三级结构的复杂排列。这些结构排列在多大程度上决定生物分子的功能直到最近才变得清晰起来。在这项工作中，Carri博士将扩展聚合物弹性理论，以包括结构对复杂大分子弹性行为计算的影响。该项目具有重要的价值，可以进行定量研究，以便更深入地了解生物聚合物等复杂大分子的物理性质，以及可以形成二级结构的精心设计的合成聚合物。最终，这些研究将改变我们对生物学的理解，并带来对细胞的更少描述性和更多量化的描述。关于教育部分，迫切需要为非聚合物学生以及聚合物科学专业的学生提供更多的聚合物物理课程。引入更多的计算机项目使学生能够将物理形象化，这是一些让他们兴奋的事情。

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.