Molecular Dynamics Simulation of the alpha-Helix to beta-Sheet Transition in Coiled Protein Filaments: Evidence for a Critical Filament Length Scale
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Qin-2010-Molecular Dynamics S.pdf
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Author(s)
Qin, Zhao
Buehler, Markus J
Date Issued
May 2010
Journal
Physical Review Letters
Publisher
American Physical Society
Citation
Qin Zhao, and Markus J. Buehler. "Molecular Dynamics Simulation of the α-Helix to β-Sheet Transition in Coiled Protein Filaments: Evidence for a Critical Filament Length Scale." Physical Review Letters 104.19 (2010): 198304. © 2010 The American Physical Society
Version
Final published version
Abstract
The alpha-helix to beta-sheet transition (α-β transition) is a universal deformation mechanism in alpha-helix rich protein materials such as wool, hair, hoof, and cellular proteins. Through a combination of molecular and theoretical modeling, we examine the behavior of alpha-helical coiled-coil proteins with varying lengths under stretch. We find that the occurrence of the α-β transition is controlled by the length of constituting alpha-helical proteins. In the asymptotic limit, short proteins with less than 26 amino acids or 3.8 nm length reveal interprotein sliding, whereas proteins with greater lengths feature an α-β transition, leading to a significant increase in the protein’s stiffness, strength, and energy dissipation capacity at large deformation. Our study elucidates the fundamental physics of this mechanism and explains why the α-β transition typically occurs in protein filaments with long alpha-helical domains.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
Massachusetts Institute of Technology. Laboratory for Atomistic and Molecular Mechanics
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DOI of Published Version
https://doi.org/10.1103/PhysRevLett.104.198304
