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In silico evidence that protein unfolding is as a precursor of the protein aggregation

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Bianco, Valentino and Franzese, Giancarlo and Coluzza, Ivan (2019) In silico evidence that protein unfolding is as a precursor of the protein aggregation. ChemPhysChem, 21 (5). pp. 377-384. ISSN 1439-7641

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Official URL: https://doi.org/10.1002/cphc.201900904



Abstract

We 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.


Item Type:Article
Uncontrolled Keywords:aqueous environments · computational chemistry ·hydration shell · protein aggregation · protein folding
Subjects:Sciences > Physics > Chemistry, Physical and theoretical
Sciences > Computer science
Sciences > Chemistry > Water
ID Code:62499
Deposited On:20 Oct 2020 08:28
Last Modified:13 Nov 2020 00:01

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