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The metal ions (like FeZn 2+ , Cu) are known to influence the amyloid beta (A β ) aggregation. In this study, we have examined the conformational and dynamical changes during the coordination of A β -monomer with the Znion using all-atom molecular dynamics (MD) simulations using explicit solvent models. We have probed the unfolding of the full-length A β42  monomer both inclusive and exclusive of the Zncation, with 1:1 ratio of the peptide and the Zncation. The inclusion of the Zncation shows differential intra-peptide interactions which has been probed using various analyses. The Helix – Coil transition of the wild type Amonomer is studied using the steered molecular dynamics simulations by taking the end-to-end C- α  distance across the peptide. This gives an idea of the unequal intra – peptide and peptide – water interactions being found across the length of the A β  monomer. The transition of an  α -helix dominated wild-type (WT) A β  structure to the unfolded coil structure gives significant evidence of the intra-peptide hydrogen bonding shifts in the presence of the Zncation. This accounts for the structural and the dynamical variations that take place in the A β  monomer in the presence of the Zncation to mimic the conditions/environment at the onset of fibrillation. Communicated by Ramaswamy H. Sarma

Helix-coil transition and conformational deformity in A β 42 -monomer: a case study using the Zn 2+ cation