کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5371280 1503947 2012 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Properties of compatible solutes in aqueous solution
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Properties of compatible solutes in aqueous solution
چکیده انگلیسی

We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and hydroxyectoine are able to accumulate more water molecules than urea by a pronounced ordering due to hydrogen bonds. We have validated that the charging of the molecules is of main importance resulting in a well defined hydration sphere. The influence of a varying salt concentration is also investigated. Finally we present experimental results of a DPPC monolayer phase transition that validate our numerical findings.

Highlights► Investigation of solvent structure around compatible solutes via Molecular Dynamics simulations. ► Numerical study validates strong hygroscopic effect of ectoines. ► Long range influence on water structure is indicated. ► Independent on salt concentration. ► Qualitative agreement with presented experiments.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Biophysical Chemistry - Volume 160, Issue 1, January 2012, Pages 62-68
نویسندگان
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