Molecular Simulation of Solution Conformations of the Amyloid β-Peptide Aβ(1-42) by a Backpropagation Neural Network Model

The predictive power of solution-dependent conformational states of the Aβ(1-42) peptide of Alzheimer's disease by an optimized backpropagation neural network was tested. It was found that the neural network simulates well the solution-dependent conformations. The model was also examined by usi...

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Bibliographic Details
Published in:Molecular simulation 2001-07, Vol.27 (1), p.43-59
Main Author: Mager, Peter P.
Format: Article
Language:English
Subjects:
Alzheimer's Disease
Amyloid β-peptide
Circular dichroism spectra
Conformation-dependent biological activity
Molecular modelling
Optimized backpropagation neural network
β-sheet
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Summary:The predictive power of solution-dependent conformational states of the Aβ(1-42) peptide of Alzheimer's disease by an optimized backpropagation neural network was tested. It was found that the neural network simulates well the solution-dependent conformations. The model was also examined by using geometry-optimized conformations (hybrid approach of Gasteiger charges plus MM+ molecular-mechanics) where the initial coordinates were obtained by NMR solution spectroscopy.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927020108024518