Abstract
Microwaves have been experimentally shown to affect the folding dynamics of peptides and proteins. Using molecular dynamics, we performed all-atom simulations of a model β-peptide in aqueous solution where individual degrees of freedom of solvent molecules were decoupled to allow for investigation at non-equilibrium microwave-irradiated conditions. An elevated rotational temperature of the water medium was found to significantly affect the conformation of the peptide due to the weakened hydrogen-bonding interactions with the surrounding solvent molecules. Cluster analysis revealed that microwave irradiation can indeed act as a promoter in the formation of new misfolded peptide structures of the hairpin type, which are generally associated with the onset of several neurodegenerative disorders such as Alzheimer's, Parkinson's, Huntington's, and Creutzfeldt-Jakob diseases as well as certain cancer types such as amyloidosis.