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

University Of Akron, Akron OH

Investigators

Abstract

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.