Zn induced structural aggregation patterns of β-amyloid peptides by first-principle simulations and XAS measurements
Copyright policy )Zn induced structural aggregation patterns of β-amyloid peptides by first-principle simulations and XAS measurements
We show in this paper that in the presence of Zn ions a peculiar structural aggregation pattern of β-amyloid peptides in which metal ions are sequentially coordinated to either three or four histidines of nearby peptides is favored. To stabilize this configuration a deprotonated imidazole ring from one of the histidines forms a bridge connecting two adjacent Zn ions. Though present in zeolite imidazolate frameworks, remarkably in biological compounds this peculiar Zn-imidazolate-Zn topology is only found in enzymes belonging to the Cu,Zn-superoxide dismutase family in the form of an imidazolate bridging Cu and Zn. The results we present are obtained by combining X-ray absorption spectroscopy experimental data with detailed first-principle molecular dynamics simulations.
- National Research Council Italy
- National Research Council Sri Lanka
- Deutsches Elektronen-Synchrotron DESY Germany
- Helmholtz Association of German Research Centres Germany
- National Academies of Sciences, Engineering, and Medicine United States
COORDINATION MODES, Amyloid beta-Peptides: chemistry, Amyloid peptides, 612, Molecular Dynamics Simulation, BIOLOGIA E MEDICINA), imidazole, WILD-TYPE ENZYMES, AMBIENTALI, COPPER-BINDING, PRION PROTEIN, CRYSTAL-STRUCTURES, Histidine, ZINC SUPEROXIDE-DISMUTASE; WILD-TYPE ENZYMES; MOLECULAR-DYNAMICS; ALZHEIMERS-DISEASE; COPPER-BINDING; NUMERICAL SIMULATIONS; PRION PROTEIN; NEURODEGENERATIVE DISEASES; COORDINATION MODES; CRYSTAL-STRUCTURES, Neurodegeneration, Zinc: chemistry, First-principles molecular dynamics; X-ray absorption spectroscopy, Amyloid beta-Peptides, NUMERICAL SIMULATIONS, Settore FIS/07 - FISICA APPLICATA (A BENI CULTURALI, info:eu-repo/classification/ddc/690, Imidazoles, Amyloid beta-Peptides: metabolism, Histidine: chemistry, ALZHEIMERS-DISEASE, Zinc, X-Ray Absorption Spectroscopy, Imidazoles: chemistry, MOLECULAR-DYNAMICS, ZINC SUPEROXIDE-DISMUTASE, NEURODEGENERATIVE DISEASES, Computer simulations
COORDINATION MODES, Amyloid beta-Peptides: chemistry, Amyloid peptides, 612, Molecular Dynamics Simulation, BIOLOGIA E MEDICINA), imidazole, WILD-TYPE ENZYMES, AMBIENTALI, COPPER-BINDING, PRION PROTEIN, CRYSTAL-STRUCTURES, Histidine, ZINC SUPEROXIDE-DISMUTASE; WILD-TYPE ENZYMES; MOLECULAR-DYNAMICS; ALZHEIMERS-DISEASE; COPPER-BINDING; NUMERICAL SIMULATIONS; PRION PROTEIN; NEURODEGENERATIVE DISEASES; COORDINATION MODES; CRYSTAL-STRUCTURES, Neurodegeneration, Zinc: chemistry, First-principles molecular dynamics; X-ray absorption spectroscopy, Amyloid beta-Peptides, NUMERICAL SIMULATIONS, Settore FIS/07 - FISICA APPLICATA (A BENI CULTURALI, info:eu-repo/classification/ddc/690, Imidazoles, Amyloid beta-Peptides: metabolism, Histidine: chemistry, ALZHEIMERS-DISEASE, Zinc, X-Ray Absorption Spectroscopy, Imidazoles: chemistry, MOLECULAR-DYNAMICS, ZINC SUPEROXIDE-DISMUTASE, NEURODEGENERATIVE DISEASES, Computer simulations
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