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- Karjalainen, Eeva-LiisaStockholms universitet,Institutionen för biokemi och biofysik (author)
Simulation of the Amide I Absorption of Stacked β-Sheets
- Article/chapterEnglish2011
Publisher, publication year, extent ...
- 2010-12-17
- American Chemical Society (ACS),2011
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:su-52568
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-52568URI
- https://doi.org/10.1021/jp109918cDOI
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- Language:English
- Summary in:English
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Notes
- Aggregated β-sheet structures are associated with amyloid and prion diseases. Techniques capable of revealing detailed structural and dynamical information on β-sheet structure are thus of great biomedical and biophysical interest. In this work, the infrared (IR) amide I spectral characteristics of stacked β-sheets were modeled using the transition dipole coupling model. For a test set of β-sheet stacks, the simulated amide I spectrum was analyzed with respect to the following parameters; intersheet distance, relative rotation of the sheets with respect to each other and the effect of number of sheets stacked. The amide I maximum shifts about 5 cm(-1) to higher wavenumbers when the intersheet distance between two identical β-sheets decreases from 20 to 5 Å. Rotation around the normal of one of the sheets relative to the other results in maximum intersheet coupling near 0° and 180°. Upon of rotation from 0° to 90° at an intersheet distance of 9 Å, the amide I maximum shifts about 3 cm(-1). Tilting of one of the sheets by 30° from the normal results in a shift of the amide I maximum by less than 1 cm(-1). When stacking several β-sheets along the normal, the amide I maximum shifts to higher wavenumbers with increasing stack size. The amide I maximum shifts about 6 cm(-1) when stacking four sheets with an intersheet distance of 9 Å. The study provides an aid in the interpretation of the IR amide I region for experiments involving β-sheets and creates awareness of the many effects that determine the spectrum of β-sheet structures.
Subject headings and genre
- IR amide I
- β-sheets
- β-sheet structures
- Biophysics
- biofysik
Added entries (persons, corporate bodies, meetings, titles ...)
- Ravi, Harish KumarStockholms universitet,Institutionen för biokemi och biofysik (author)
- Barth, AndreasStockholms universitet,Institutionen för biokemi och biofysik(Swepub:su)abart (author)
- Stockholms universitetInstitutionen för biokemi och biofysik (creator_code:org_t)
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- In:Journal of Physical Chemistry B: American Chemical Society (ACS)115:4, s. 749-7571520-61061520-5207
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