scholarly journals Probing mechanical properties and failure mechanisms of fibrils of self-assembling peptides

2020 ◽  
Vol 2 (1) ◽  
pp. 190-198 ◽  
Author(s):  
Federico Fontana ◽  
Fabrizio Gelain
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Mechanical Characterization ◽  
Failure Mechanisms ◽  
Steered Molecular Dynamics ◽  
Self Assembling ◽  
Dynamics Simulations

Nano-mechanical characterization of SAPs described in this work combines steered molecular dynamics simulations and Morphoscanner, elucidating failure mechanisms of SAPs fibrils.

scholarly journals Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

2013 ◽  
Vol 4 ◽  
pp. 429-440 ◽  
Author(s):  
Hlengisizwe Ndlovu ◽  
Alison E Ashcroft ◽  
Sheena E Radford ◽  
Sarah A Harris
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amyloid Fibrils ◽  
Amyloid Fibril ◽  
Steered Molecular Dynamics ◽  
Mechanical Failure ◽  
Structural Defects ◽  
Dynamics Simulations

We examine how the different steric packing arrangements found in amyloid fibril polymorphs can modulate their mechanical properties using steered molecular dynamics simulations. Our calculations demonstrate that for fibrils containing structural defects, their ability to resist force in a particular direction can be dominated by both the number and molecular details of the defects that are present. The simulations thereby suggest a hierarchy of factors that govern the mechanical resilience of fibrils, and illustrate the general principles that must be considered when quantifying the mechanical properties of amyloid fibres containing defects.

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