期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 15, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4933207
关键词
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资金
- Department of Science and Technology at Ho Chi Minh City, Vietnam [186/HD-SKHCN]
- CNRS
- IUF
- National Science Foundation (NSF) USA [SI2-1148144]
- IDRIS [x2015077198]
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1148144] Funding Source: National Science Foundation
Recently, mid-infrared free-electron laser technology has been developed to dissociate amyloid fibrils. Here, we present a theoretical framework for this type of experiment based on laser-induced nonequilibrium all-atom molecular dynamics simulations. We show that the fibril is destroyed due to the strong resonance between its amide I vibrational modes and the laser field. The effects of laser irradiation are determined by a balance between fibril formation and dissociation. While the overall rearrangements of the fibril finish over short time scales, the interaction between the peptides and the solvent continues over much longer times indicating that the waters play an important role in the dissociation process. Our results thus provide new insights into amyloid fibril dissociation by laser techniques and open up new venues to investigate the complex phenomena associated with amyloidogenesis. (C) 2015 AIP Publishing LLC.
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