Characterisation of the conformations of amyloid beta42 in solution that may mediate its initial hydrophobic aggregation
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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.<br> The simulation was performed as an explicit model however the solvent was removed while uploading the trajectory to reduce file size. Files:<br> 1. XTCs : Cat19r0tp.xtc, Cat19r1tp.xtc, Cat19r2tp.xtc<br> 2. TPR : 19-mdrun0.tpr, 19-mdrun1.tpr,19-mdrun2.tpr<br> 3. HILLS and COLVAR files <br> 4. Others: Input.gro, PLumed input file, and topol.top for any further information<br> 1. Krushna Sonar : k.sonar@postgrad.curtin.edu.au<br> 2. Ricardo L. Mancera: R.Mancera@curtin.edu.au
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Zenodo创建时间：
2022-07-06
