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Tracking amyloid oligomerization with monomer resolution using a 13-amino acid peptide with a backbone-fixed spin label

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During molecular docking procedure, Coulombic interactions, freezing of rotatable bonds, hydrophobic contacts, intermolecular hydrogen bonds, metal bond formations, polar contacts, the penalty for buried polar groups, van der Waals interactions, solvent (water) desolvation energy, and binding affinity elevating intermolecular contacts formation were allowed in the XP docking scoring protocol 47,48