Characterisation of the conformations of amyloid beta42 in solution that may mediate its initial hydrophobic aggregation

General: This is a data repository comprising all the bias-exchange metadynamics simulation files performed to characterise the structural ensemble of Amyloid-ß 42 peptide in solution.
The simulation was performed as an explicit model however the solvent was removed while uploading the trajectory to reduce file size.

Files:
1. XTCs : Cat19r0tp.xtc, Cat19r1tp.xtc, Cat19r2tp.xtc
2. TPR : 19-mdrun0.tpr, 19-mdrun1.tpr,19-mdrun2.tpr
3. HILLS and COLVAR files 
4. Others: Input.gro, PLumed input file, and topol.top

for any further information
1. Krushna Sonar : [e-mail]
2. Ricardo L. Mancera: [e-mail]