CAREER: Understanding the Deformability of Biological Filaments from their Atomistic Level Details

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This award is funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2).This Faculty Early Career Development (CAREER) award supports research to examine how the mechanical deformability of biological filaments is influenced by the atom-level details of their chemical structures. Biological filaments include those that form our genetic material and make up biological tissues. Understanding how biological filaments deform is important for both bioengineering and medicine. Eventually, this work may enable scientists to manipulate biological filaments to improve the functional ability of the filaments. For example, manipulating mechanical and chemical signals of genetic material can transform gene therapy, or eventually lead to a new treatment for cancer. This work will also transform the way engineering students learn mechanics of materials. It will also bring a radically new perspective basic mechanics questions, such as "Is it possible to obtain a whole range of deformation behaviors by simply changing the atomistic configurations?" This work will create fundamental knowledge that connects the fields of engineering and technology with basic science and mathematics. It will provide primary and high school students a unique learning perspective and empowers schoolteachers with new knowledge on the topics covered under "From Molecules to Organisms: Structures and Processes." The existing models for simulating the deformations of filaments employ linear constitutive laws that are inadequate to explain the crucial mechanics of their biologically relevant deformations. The goal of this research is to clear this roadblock by developing an inverse approach with a rod model framework for estimating the constitutive laws of thin filaments from the data obtained from their all-atom simulations and physical experiments. The related research objectives include: (i) analysis of how the spatial configuration of atoms as well as the bond potentials individually influence the constitutive laws; (ii) development of educational tools and virtual labs for engineering students to learn the mechanics of beams along with some novel concepts. Some of the fundamental questions that will be answered include: (1) how base-pair sequence of the non-coding segments of the genetic filament influences their structural deformability that govern gene expression; (2) how one can design a filament to have a certain constitutive behavior by changing its atomistic structure.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.