|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Biological Materials Science
||Multiscale Experiment and Computational Insight into Mechanical and Electromechanical Behavior of Collagen
||Zhong Zhou , Dong Qian , Majid Minary
|On-Site Speaker (Planned)
Majority of the current models of collagen assume a rod-shape molecule with homogenous mechanical properties. Recent X-ray crystallography revealed significantly different microstructures in the D-period of collagen microfibrils. We present the nanomechanics of hydrated collagen molecules through molecular dynamics simulations. The results reveal significant mechanical heterogeneity in individual collagen molecules. Additionally, we present an investigation on the molecular mechanism of piezoelectric effect in collagen using full atomistic simulation based on the experimentally verified “super-twisted” microstructure of collagen. This effect in collagen is distinctly different from organic piezoelectric crystals, given the semicrystalline molecular structure of the collagen biopolymer. Our results reveal that collagen exhibits a uniaxial polarization along the long axis of the collagen fibril. In addition, the piezoelectric effect in collagen originates at the collagen molecule level and is due to the mechanical stress-induced reorientation and magnitude change of the permanent dipoles of individual charged and polar residues.
||Planned: Supplemental Proceedings volume