Identifying Cu( ii )–amyloid peptide binding intermediates in the early stages of aggregation by resonance Raman spectroscopy: a simulation study
Abstract
The aggregation of amyloid beta (Aβ) peptides plays a crucial role in the pathology and etiology of Alzheimer's disease. Experimental evidence shows that copper ion is an aggregation-prone species with the ability to coordinately bind to Aβ and further induce the formation of neurotoxic Aβ oligomers. However, the detailed structures of Cu(II)–Aβ complexes have not been illustrated, and the kinetics and dynamics of the Cu(II) binding are not well understood. Two Cu(II)–Aβ complexes have been proposed to exist under physiological conditions, and another two might exist at higher pH values. By using ab initio simulations for the spontaneous resonance Raman and time domain stimulated resonance Raman spectroscopy signals, we obtained the characteristic Raman vibronic features of each complex. Finally, these signals contain rich structural information with high temporal resolution, enabling the characterization of transient states during the fast Cu–Aβ binding and interconversion processes.
- Authors:
-
[1];
[4];
[1];
- China Univ. of Petroleum (East China), Qingdao (China). State Key Lab. of Heavy Oil Processing, Center for Bioengineering & Biotechnology
- Univ. of California, Irvine, CA (United States). Dept. of Chemistry
- China Univ. of Petroleum (East China), Qingdao (China). Dept. of Chemistry, College of Science
- Shandong Univ., Jinan (China). State Key Lab. of Crystal Materials
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1425653
- Grant/Contract Number:
- AC02-76SF00515; 2014M560587; 21403300; 21573129; 21773309
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 19; Journal Issue: 46; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES
Citation Formats
Ren, Hao, Zhang, Yu, Guo, Sibei, Lin, Na, Deng, Li, Yue, Tongtao, and Huang, Fang. Identifying Cu( ii )–amyloid peptide binding intermediates in the early stages of aggregation by resonance Raman spectroscopy: a simulation study. United States: N. p., 2017.
Web. doi:10.1039/c7cp06206k.
Ren, Hao, Zhang, Yu, Guo, Sibei, Lin, Na, Deng, Li, Yue, Tongtao, & Huang, Fang. Identifying Cu( ii )–amyloid peptide binding intermediates in the early stages of aggregation by resonance Raman spectroscopy: a simulation study. United States. https://doi.org/10.1039/c7cp06206k
Ren, Hao, Zhang, Yu, Guo, Sibei, Lin, Na, Deng, Li, Yue, Tongtao, and Huang, Fang. Tue .
"Identifying Cu( ii )–amyloid peptide binding intermediates in the early stages of aggregation by resonance Raman spectroscopy: a simulation study". United States. https://doi.org/10.1039/c7cp06206k. https://www.osti.gov/servlets/purl/1425653.
@article{osti_1425653,
title = {Identifying Cu( ii )–amyloid peptide binding intermediates in the early stages of aggregation by resonance Raman spectroscopy: a simulation study},
author = {Ren, Hao and Zhang, Yu and Guo, Sibei and Lin, Na and Deng, Li and Yue, Tongtao and Huang, Fang},
abstractNote = {The aggregation of amyloid beta (Aβ) peptides plays a crucial role in the pathology and etiology of Alzheimer's disease. Experimental evidence shows that copper ion is an aggregation-prone species with the ability to coordinately bind to Aβ and further induce the formation of neurotoxic Aβ oligomers. However, the detailed structures of Cu(II)–Aβ complexes have not been illustrated, and the kinetics and dynamics of the Cu(II) binding are not well understood. Two Cu(II)–Aβ complexes have been proposed to exist under physiological conditions, and another two might exist at higher pH values. By using ab initio simulations for the spontaneous resonance Raman and time domain stimulated resonance Raman spectroscopy signals, we obtained the characteristic Raman vibronic features of each complex. Finally, these signals contain rich structural information with high temporal resolution, enabling the characterization of transient states during the fast Cu–Aβ binding and interconversion processes.},
doi = {10.1039/c7cp06206k},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 46,
volume = 19,
place = {United States},
year = {Tue Oct 31 00:00:00 EDT 2017},
month = {Tue Oct 31 00:00:00 EDT 2017}
}
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