Developing Computational Models to Enable the Experimental Self-Assembly of Modified Carbon Nanotubes into Biomimetic Synthetic Cellular Vesicles.
Intellectual Merit
Cell membranes are indispensible to a vast array of complex biological functions. Notably, they serve as selectively permeable barriers, capable of regulating the entrance and exit of a broad array of essential molecules. Recent work in the laboratory of the principle investigator suggests that a specific form of elemental carbon that exhibits a cylindrical shape (called a carbon nanotube) could resemble key proteins channels in the cell membrane responsible for this function. By modifying the size of the channel and structure of the end-group, these synthetic channels could be programmed to perform a myriad of complex functions that resemble those of their biological cousins. The PIs' goal is to develop and experimentally verify computational models for the self-assembly and function of cellular-mimetic vesicles built from these synthetic channels. Mathematical modeling will increase understanding as to how choices made in the "design space" affect the experimental self-assembly process and the overall performance of the system. An iterative process of sharing data and findings will contribute not only to the creation of synthetic "cells", but also to robust computational approaches that yield structure-property relationships for a large class of newly classified macromolecules.
Broader Impact
Besides providing a platform for new drug delivery strategies, the findings from this work will scientifically impact a number of communities by improving the diversity in the next generation of researchers in the fields of materials science, chemistry, polymer physics, nanotechnology, biology and bioengineering. These research activities will also provide a unique educational experience for the students involved in the project, allowing them to see how computational modeling can provide a powerful tool for scientific discovery.
