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

Abstract

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.

Key Words:

• Optimized backpropagation neural network
• Circular dichroism spectra
• Amyloid β-peptide
• Alzheimer's Disease
• β-sheet
• Conformation-dependent biological activity
• Molecular modelling