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，Carri将在单个大分子的理论物理化学领域进行基础研究。 具体而言，他将在介观水平上构建第一性原理模型，以解释低聚物，共聚物和生物聚合物领域的最新实验结果。 模型将使用适当设计的Edwards哈密顿量从第一原理构建，该哈密顿量不仅考虑聚合物主链的刚度，还考虑形成二级结构（α-螺旋和β-折叠）的趋势。 在杂聚物的情况下，序列分布的影响，不同嵌段的刚度，以及形成二级结构的倾向半柔性共聚物的热力学和机械性能将进行探讨。 该项目的第二个目标是改善青年科学家的教育，鼓励高中生从事科学事业。 第一个目标将通过开发适合研究生和高年级本科生的课程来实现，其中将解释和讨论大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和大学一、二年级的学生提供简单但具有挑战性的问题，让他们探索计算机模拟大分子的世界来实现。虽然最初对聚合物弹性的研究主要是在工业环境中使用，但最近已经证明它们对理解生物大分子的功能至关重要。 与工业聚合物不同，生物大分子具有称为二级和三级结构的复杂排列。 这些结构排列决定生物分子功能的全部程度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，以包括结构对复杂大分子弹性行为计算的影响。 该项目具有重要价值，可以进行定量研究，从而更深入地了解复杂大分子（如生物聚合物）以及精心设计的可形成二级结构的合成聚合物的物理特性。 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定量的描述。 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可视化物理，这让他们兴奋。

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.