ArticlePhysical chemistry chemical physics : PCCP2011
Two-dimensional near-ultraviolet spectroscopy of aromatic residues in amyloid fibrils: a first principles study.
Article in Physical chemistry chemical physics : PCCP, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13 citing papers in PubMed, 38 citations in OpenAlex.
- Machine learning recognition of protein secondary structures based on two-dimensional spectroscopic descriptors.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides.Molecules (Basel, Switzerland) · 2021Article
- Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: a first-principles simulation study.Chemphyschem : a European journal of chemical physics and physical chemistry · 2014Article
- Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian.The journal of physical chemistry letters · 2014Article
- Two-dimensional stimulated resonance Raman spectroscopy study of the Trp-cage peptide folding.Physical chemistry chemical physics : PCCP · 2013Article
- Exploring the aggregation propensity of γS-crystallin protein variants using two-dimensional spectroscopic tools.The journal of physical chemistry. B · 2013Article
- Two-Dimensional Infrared (2DIR) Spectroscopy of the Peptide Beta3s Folding.The journal of physical chemistry letters · 2013Article
- Monitoring the folding of Trp-cage peptide by two-dimensional infrared (2DIR) spectroscopy.The journal of physical chemistry. B · 2013Article
- Two-Dimensional Stimulated Ultraviolet Resonance Raman Spectra of Tyrosine and Tryptophan; A Simulation Study.Journal of Raman spectroscopy : JRS · 2013Article
- Solution conformation of 2-aminopurine (2-AP) dinucleotide determined by ultraviolet 2D fluorescence spectroscopy (UV-2D FS).New journal of physics · 2013Article
- Dissecting two-dimensional ultraviolet spectra of amyloid fibrils into beta-strand and turn contributions.The journal of physical chemistry. B · 2012Article
- Distinguishing amyloid fibril structures in Alzheimer's disease (AD) by two-dimensional ultraviolet (2DUV) spectroscopy.Biochemistry · 2011Article
- Probing amyloid fibril growth by two-dimensional near-ultraviolet spectroscopy.The journal of physical chemistry. B · 2011Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
We report a first principles study of two dimensional electronic spectroscopy of aromatic side chain transitions in the 32-residue β-amyloid (Aβ(9-40)) fibrils in the near ultraviolet (250-300 nm). An efficient exciton Hamiltonian with electrostatic fluctuations (EHEF) algorithm is used to compute the electronic excitations in the presence of environmental fluctuations. The through-space inter- and intra-molecular interactions are calculated with high level quantum mechanics (QM) approaches, and interfaced with molecular mechanics (MM) simulations. Distinct two dimensional near ultraviolet (2DNUV) spectroscopic signatures are identified for different aromatic transitions, and the couplings between them. 2DNUV signals associated with the transition couplings are shown to be very sensitive to the change of residue-residue interactions induced by residue mutations. Our simulations suggest that 2DNUV spectra could provide a useful local probe for the structure and kinetics of fibrils.
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