skip to main content


This content will become publicly available on October 31, 2018

Title: Identifying Cu( ii )–amyloid peptide binding intermediates in the early stages of aggregation by resonance Raman spectroscopy: a simulation study

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.
ORCiD logo [1] ;  [2] ;  [3] ; ORCiD logo [4] ;  [1] ; ORCiD logo [1] ;  [1]
  1. China Univ. of Petroleum (East China), Qingdao (China). State Key Lab. of Heavy Oil Processing, Center for Bioengineering & Biotechnology
  2. Univ. of California, Irvine, CA (United States). Dept. of Chemistry
  3. China Univ. of Petroleum (East China), Qingdao (China). Dept. of Chemistry, College of Science
  4. Shandong Univ., Jinan (China). State Key Lab. of Crystal Materials
Publication Date:
Grant/Contract Number:
AC02-76SF00515; 2014M560587; 21403300; 21573129; 21773309
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 19; Journal Issue: 46; Journal ID: ISSN 1463-9076
Royal Society of Chemistry
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
Country of Publication:
United States
OSTI Identifier: