title: Mechanical Deformation Mechanisms and Properties of Prion Fibrils Probed by Atomistic Simulations.
abstract: Prion fibrils, which are a hallmark for neurodegenerative diseases, have recently been found to exhibit the structural diversity that governs disease pathology. Despite our recent finding concerning the role of the disease-specific structure of prion fibrils in determining their elastic properties, the mechanical deformation mechanisms and fracture properties of prion fibrils depending on their structures have not been fully characterized. In this work, we have studied the tensile deformation mechanisms of prion and non-prion amyloid fibrils by using steered molecular dynamics simulations. Our simulation results show that the elastic modulus of prion fibril, which is formed based on left-handed β-helical structure, is larger than that of non-prion fibril constructed based on right-handed β-helix. However, the mechanical toughness of prion fibril is found to be less than that of non-prion fibril, which indicates that infectious prion fibril is more fragile than non-infectious (non-prion) fibril. Our study sheds light on the role of the helical structure of amyloid fibrils, which is related to prion infectivity, in determining their mechanical deformation mechanisms and properties.
authors.affiliation: Department of Biomedical Engineering, Yonsei University, Wonju, 26493, Republic of Korea.
authors.forename: Bumjoon
authors.initials: B
authors.lastname: Choi
authors.affiliation: College of Sport Science, Sungkyunkwan University (SKKU), Suwon, 16419, Republic of Korea.
authors.forename: Taehee
authors.initials: T
authors.lastname: Kim
authors.affiliation: College of Sport Science, Sungkyunkwan University (SKKU), Suwon, 16419, Republic of Korea. esahnskk@skku.edu.
authors.forename: Eue Soo
authors.initials: ES
authors.lastname: Ahn
authors.affiliation: Department of Biomedical Engineering, Yonsei University, Wonju, 26493, Republic of Korea.
authors.forename: Sang Woo
authors.initials: SW
authors.lastname: Lee
authors.affiliation: Biomechanics Laboratory, College of Sport Science, Sungkyunkwan University (SKKU), Suwon, 16419, Republic of Korea. kilhoeom@skku.edu.
authors.forename: Kilho
authors.initials: K
authors.lastname: Eom
keywords: Atomistic simulation; Fracture property; Mechanical deformation mechanism; Prion fibril