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• W2178733818 endingPage "12589" @default.
• W2178733818 startingPage "12580" @default.
• W2178733818 abstract "The tau protein, whose aggregates are involved in Alzheimer's disease, is an intrinsically disordered protein (IDP) that regulates microtubule activity in neurons. An IDP lacks a single, well-defined structure and, rather, constantly exchanges among multiple conformations. In order to study IDP dynamics, the combination of experimental techniques, such as neutron scattering, and computational techniques, such as molecular dynamics (MD) simulations, is a powerful approach. Amorphous hydrated powder samples have been very useful for studying protein internal dynamics experimentally, e.g., using neutron scattering. Thus, there is demand for realistic in silico models of hydrated protein powders. Here we present an MD simulation analysis of a powder hydrated at 0.4 g water/g protein of the IDP tau in the temperature range 20-300 K. By comparing with neutron scattering data, we identify the protein-water interface as the predominant feature determining IDP dynamics. The so-called protein dynamical transition is shown to be attenuated, but not suppressed, in the parts of the protein that are not exposed to the solvent. In addition, we find similarities in the mean-squared displacements of the core of a globular protein and dry clusters formed by the IDP in hydrated powders. Thus, the ps to ns dynamics of proteins in hydrated powders originate mainly from those residues in contact with solvent. We propose that by measuring the dynamics of protein assemblies, such as aggregates, one might assess qualitatively their state of hydration." @default.
• W2178733818 created "2016-06-24" @default.
• W2178733818 creator A5003428347 @default.
• W2178733818 creator A5024577695 @default.
• W2178733818 creator A5053804404 @default.
• W2178733818 creator A5054892499 @default.
• W2178733818 creator A5073198689 @default.
• W2178733818 date "2015-09-18" @default.
• W2178733818 modified "2023-09-30" @default.
• W2178733818 title "Molecular Dynamics Simulations of a Powder Model of the Intrinsically Disordered Protein Tau" @default.
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• W2178733818 doi "https://doi.org/10.1021/acs.jpcb.5b05849" @default.
• W2178733818 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26351734" @default.
• W2178733818 hasPublicationYear "2015" @default.
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• W2178733818 hasAuthorship W2178733818A5053804404 @default.

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