Header

UZH-Logo

Maintenance Infos

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.

Statistics

Citations

13 citations in Web of Science®
9 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

2 downloads since deposited on 13 Nov 2013
0 downloads since 12 months
Detailed statistics

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:05 Apr 2016 17:03
Publisher:American Chemical Society
ISSN:1089-5639
Publisher DOI:https://doi.org/10.1021/jp400105u

Download

Preview Icon on Download
Content: Published Version
Filetype: PDF - Registered users only
Size: 2MB
View at publisher

TrendTerms

TrendTerms displays relevant terms of the abstract of this publication and related documents on a map. The terms and their relations were extracted from ZORA using word statistics. Their timelines are taken from ZORA as well. The bubble size of a term is proportional to the number of documents where the term occurs. Red, orange, yellow and green colors are used for terms that occur in the current document; red indicates high interlinkedness of a term with other terms, orange, yellow and green decreasing interlinkedness. Blue is used for terms that have a relation with the terms in this document, but occur in other documents.
You can navigate and zoom the map. Mouse-hovering a term displays its timeline, clicking it yields the associated documents.

Author Collaborations