4.6 Article

Solvent Effects in Calculated Vibrational Raman Optical Activity Spectra of α-Helices

期刊

JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 13, 页码 2760-2770

出版社

AMER CHEMICAL SOC
DOI: 10.1021/jp400105u

关键词

-

向作者/读者索取更多资源

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.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据