Bianco, ValentinoFranzese, GiancarloColuzza, Ivan2023-06-162023-06-162019-11-131439-764110.1002/cphc.201900904https://hdl.handle.net/20.500.14352/6631We present a computational study on the folding and aggregation of proteins in an aqueous environment, as a function of its concentration. We show how the increase of the concentration of individual protein species can induce a partial unfolding of the native conformation without the occurrence of aggregates. A further increment of the protein concentration results in the complete loss of the folded structures and induces the formation of protein aggregates. We discuss the effect of the protein interface on the water fluctuations in the protein hydration shell and their relevance in the protein-protein interaction.engjournal articlehttps://doi.org/10.1002/cphc.201900904open access544aqueous environments · computational chemistry ·hydration shell · protein aggregation · protein foldingQuímica física (Física)Informática (Informática)Agua2210 Química Física1203.17 Informática2303.31 Química del Agua