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Simulation of the A...
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Karjalainen, Eeva-LiisaStockholms universitet,Institutionen för biokemi och biofysik
(författare)
Simulation of the Amide I Absorption of Stacked β-Sheets
- Artikel/kapitelEngelska2011
Förlag, utgivningsår, omfång ...
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2010-12-17
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American Chemical Society (ACS),2011
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:su-52568
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https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-52568URI
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https://doi.org/10.1021/jp109918cDOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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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.
Ämnesord och genrebeteckningar
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IR amide I
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β-sheets
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β-sheet structures
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Biophysics
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biofysik
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Ravi, Harish KumarStockholms universitet,Institutionen för biokemi och biofysik
(författare)
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Barth, AndreasStockholms universitet,Institutionen för biokemi och biofysik(Swepub:su)abart
(författare)
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Stockholms universitetInstitutionen för biokemi och biofysik
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Physical Chemistry B: American Chemical Society (ACS)115:4, s. 749-7571520-61061520-5207
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