ICCS2004 Application Submission/Review

Abstract for
"Computational study on mechanical properties of self-assembled peptide filaments"


We investigate the supramolecular structure and mechanical properties of a $\beta$-sheet nanofiber made from the self-assembling peptide RAD16II. The candidate molecular structures are constructed based on the available experimental data, and are confirmed by comparing their energy profiles and stability. To quantify the elastic properties of the identified filament structures, we perform two types of molecular dynamics simulations, thermal motion of the filament and forced bending simulation, as well as normal mode analysis. These approaches consistently give the Young's modulus of the filament in the range of 1~3GPa, comparable to other biofilaments such as microtubule and the F-actin. In addition, we investigate the rupture tension of the filament. Such quantitative information obtained {\em in silico} on the basic structural and mechanical properties of individual fibers, will help in the fabrication of the peptide-based biomaterial for specific tissue engineering applications.