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Issue 5, 2017
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A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

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Abstract

Amyloid fibrils have been shown to have peculiar optical properties since they can exhibit fluorescence in the absence of aromatic residues. In a recent study, we have shown that proton transfer (PT) events along hydrogen bonds (HBs) are coupled to absorption in the near UV range. Here, we gain more insights into the different types of hydrogen bonding interactions that occur in our model systems and the molecular factors that control the susceptibility of the protons to undergo PT and how this couples to the optical properties. In the case of the strong N–C termini interactions, a nearby methionine residue stabilizes the non-zwitterionic NH2–COOH pair, while zwitterionic NH3+–COO– is stabilized by the proximity of nearby crystallographic water molecules. Proton motion along the hydrogen bonds in the fibril is intimately coupled to the compression of the heavier atoms, similar to what is observed in bulk water. Small changes in the compression of the hydrogen bonds in the protein can lead to significant changes in both the ground and excited state potential energy surfaces associated with PT. Finally, we also reinforce the importance of nuclear quantum fluctuations of protons in the HBs of the amyloid proteins.

Graphical abstract: A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

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Publication details

The article was received on 04 Nov 2016, accepted on 22 Dec 2016 and first published on 19 Jan 2017


Article type: Paper
DOI: 10.1039/C6CP07564A
Phys. Chem. Chem. Phys., 2017,19, 4030-4040

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    A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

    L. Grisanti, D. Pinotsi, R. Gebauer, G. S. Kaminski Schierle and A. A. Hassanali, Phys. Chem. Chem. Phys., 2017, 19, 4030
    DOI: 10.1039/C6CP07564A

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