Bittracher, Andreas and Moschner, Johann and Koksch, Beate and Netz, Roland R. and Schütte, Christof
(2021)
*Exploring the locking stage of NFGAILS amyloid fibrillation via transition manifold analysis.*
The European Physical Journal B volume, 94
(195).

Full text not available from this repository.

Official URL: http://doi:10.1140/epjb/s10051-021-00200-0

## Abstract

Abstract We demonstrate the application of the transition manifold framework to the late-stage fibrillation process of the NFGAILS peptide, a amyloidogenic fragment of the human islet amyloid polypeptide (hIAPP). This framework formulates machine learning methods for the analysis of multi-scale stochastic systems from short, massively parallel molecular dynamical simulations. We identify key intermediate states and dominant pathways of the process. Furthermore, we identify the optimally timescale-preserving reaction coordinate for the dock-lock process to a fixed pre-formed fibril and show that it exhibits strong correlation with the mean native hydrogen-bond distance. These results pave the way for a comprehensive model reduction and multi-scale analysis of amyloid fibrillation processes.

Item Type: | Article |
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Subjects: | Mathematical and Computer Sciences > Mathematics > Applied Mathematics |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics |

ID Code: | 2721 |

Deposited By: | Monika Drueck |

Deposited On: | 15 Feb 2022 15:55 |

Last Modified: | 15 Feb 2022 16:02 |

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