Adhesion and Self-Assembly of Flexible Nanofilaments on Biological Membranes

Flexible nanofilaments are essential components in synthetic materials, biological cells, and viruses such as Ebola. The goal of this award is to understand the interactions between flexible nanofilaments and biological cells using a combination of theory and simulations. The project will investigate the mechanisms by which flexible nanofilaments adhere to human and animal cells and subsequently induce their deformation, a process that can lead to the organization of these nanofilaments and shape transformation of the membrane. Biological membranes can be polarized not just by an external electric field, but also by bending deformations alone. Such deformations can generate local electric fields, potentially influencing the adhesion and self-assembly of nanofilaments. The research outcomes will advance foundational understanding and provide guidance for applications in nano-biotechnologies, virology, and therapeutics. The findings may facilitate the rational design for effective drug delivery and novel strategies to interfere with the attachment and subsequent self-assembly of viruses. The interdisciplinary nature of the research will enhance engineering education and outreach activities at New Jersey Institute of Technology. The educational programs will provide graduate student training, as well as research experience and educational modules for high school and undergraduate students, emphasizing underrepresented groups.This award will investigate the interaction of flexible nanofilaments with cell membranes, establishing a first ever mechanistic link between nanofilament flexibility and shape, membrane mechanics and electromechanics, nanofilament crowding, and the resulting configuration and self-assembly of nanofilaments. Specific objectives include (1) examining how the shape and mechanics of nanofilaments influence their interaction with membranes; (2) understanding how the mechanics and electromechanics of cell membranes modulate these interactions; and (3) characterizing emergent behaviors of nanofilaments under increasing their density. The study will leverage a recently developed multiscale modeling platform that couples a coarse-grained molecular-scale model for nanofilaments with a continuum mechanics model for cell membranes using hybrid Monte Carlo and molecular dynamics simulation methods. These computational models will be complemented by a theoretical approach, integrating continuum mechanics, electrostatics, and statistical physics of membranes and nanofilaments to characterize the entropic features of adhesion and self-assembly of nanofilaments on biological membrane. This contemporary multiscale platform would be extendable to other biomechanical problems, including endocytosis of nanoparticles, cell packaging and budding of viruses, and electroporation.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.