pH-Dependent β-Sheet Formation in Aβ(14–23) Peptide Assemblies: Atomistic Mechanisms and Potential Implications for Inhibitor Design

This repository provides the complete set of molecular dynamics simulation data associated with the corresponding manuscript on pH-dependent β-sheet formation in the Aβ(14–23) peptide. The dataset includes GROMACS structure files, parameter/topology files, simulation inputs,  and post-processing outputs such as RMSD, RMSF, Rg, DSSP, hydrogen-bond analysis, and SASA data. All files are organized by pH condition (pH 2.0, and pH 7.4). A README file is included to guide users through the contents.