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Solvent effects in calculated vibrational raman optical activity spectra of alpha-Helices


Luber, Sandra (2013). Solvent effects in calculated vibrational raman optical activity spectra of alpha-Helices. Journal of Physical Chemistry. A, 117(13):2760-2770.

Abstract

We study the influence of solvation effects on vibrational Raman optical activity spectra of a-helices by means of quantum chemical calculations. Solvent effects are considered in the calculations via the conductor-like screening model COSMO and, in addition, via explicit water molecules. The so-called external type of hydration is employed. In this hydration pattern, the water molecules form hydrogen bonds to the carbonyl groups of the alpha-helical (Ala)(20) model. It is found that the amide I bands are significantly shifted to lower wavenumbers if solvent effects are incorporated into the calculations. These computational results, obtained within the static picture employed in this work, suggest that the amide I bands may serve as a signature for the hydration of alpha-helices.

Abstract

We study the influence of solvation effects on vibrational Raman optical activity spectra of a-helices by means of quantum chemical calculations. Solvent effects are considered in the calculations via the conductor-like screening model COSMO and, in addition, via explicit water molecules. The so-called external type of hydration is employed. In this hydration pattern, the water molecules form hydrogen bonds to the carbonyl groups of the alpha-helical (Ala)(20) model. It is found that the amide I bands are significantly shifted to lower wavenumbers if solvent effects are incorporated into the calculations. These computational results, obtained within the static picture employed in this work, suggest that the amide I bands may serve as a signature for the hydration of alpha-helices.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2013
Deposited On:13 Nov 2013 08:05
Last Modified:07 Dec 2017 22:55
Publisher:American Chemical Society
ISSN:1089-5639
Publisher DOI:https://doi.org/10.1021/jp400105u

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