Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects
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 particula...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Beilstein-Institut
2013-07-01
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| Series: | Beilstein Journal of Nanotechnology |
| Subjects: | |
| Online Access: | https://doi.org/10.3762/bjnano.4.50 |
| _version_ | 1819093356312002560 |
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| author | Hlengisizwe Ndlovu Alison E. Ashcroft Sheena E. Radford Sarah A. Harris |
| author_facet | Hlengisizwe Ndlovu Alison E. Ashcroft Sheena E. Radford Sarah A. Harris |
| author_sort | Hlengisizwe Ndlovu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-21T23:10:13Z |
| format | Article |
| id | doaj.art-5071808072d9455896106f1d93e8206c |
| institution | Directory Open Access Journal |
| issn | 2190-4286 |
| language | English |
| last_indexed | 2024-12-21T23:10:13Z |
| publishDate | 2013-07-01 |
| publisher | Beilstein-Institut |
| record_format | Article |
| series | Beilstein Journal of Nanotechnology |
| spelling | doaj.art-5071808072d9455896106f1d93e8206c2022-12-21T18:47:02ZengBeilstein-InstitutBeilstein Journal of Nanotechnology2190-42862013-07-014142944010.3762/bjnano.4.502190-4286-4-50Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defectsHlengisizwe Ndlovu0Alison E. Ashcroft1Sheena E. Radford2Sarah A. Harris3School of Physics and Astronomy, University of Leeds, Leeds LS2 9JT, UKAstbury Centre for Structural Molecular Biology, University of Leeds, Leeds, LS2 9JT, UKAstbury Centre for Structural Molecular Biology, University of Leeds, Leeds, LS2 9JT, UKSchool of Physics and Astronomy, University of Leeds, Leeds LS2 9JT, UKWe 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.https://doi.org/10.3762/bjnano.4.50amyloidfibril fragmentationsteered molecular dynamics (SMD)structural defects |
| spellingShingle | Hlengisizwe Ndlovu Alison E. Ashcroft Sheena E. Radford Sarah A. Harris Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects Beilstein Journal of Nanotechnology amyloid fibril fragmentation steered molecular dynamics (SMD) structural defects |
| title | Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects |
| title_full | Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects |
| title_fullStr | Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects |
| title_full_unstemmed | Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects |
| title_short | Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects |
| title_sort | molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects |
| topic | amyloid fibril fragmentation steered molecular dynamics (SMD) structural defects |
| url | https://doi.org/10.3762/bjnano.4.50 |
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