Dataset 1 for paper "Electric Field-Induced Destabilization and Surface Modulation of Aβ42 Fibrils in Molecular Simulations"

Database contains: starting configuration for simulations: conf.gro mdp for reproducing simulation: 3-pr-npt.mdp positional restraint file: posre.itp example topology tpr: prod.tpr topology file: topol.top protein topology file: topol_Protein_chain_a.itp des-amber force field: des-amber.ff simulation trajectories of core restrained Aß42 fibrils ordered in directories as triplicates for electric fields 0.0 (reference), 0.02 0.08, 0.2 V/nm. All directories contain the trajectory as prod.xtc.