Hydration of hydrophobic biological porphyrins

被引：11

作者：

Cuya Guizado, T. R. ^{[1
]}

Louro, S. R. W. ^{[1
]}

Anteneodo, C. ^{[1
,2
]}

机构：

[1] PUC Rio, Dept Fis, Rio De Janeiro, Brazil

[2] Natl Inst Sci & Technol Complex Syst, Rio De Janeiro, Brazil

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 134卷 / 05期

关键词：

LIQUID WATER;

D O I：

10.1063/1.3544376

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Explicit solvent, single solute molecular dynamics simulations of protoporphyrin IX and its Fe(2+) complex (heme) in water were performed. The relation of solute-solvent was examined through the spatial distribution functions of water molecules around the centroid of the porphyrin ring. A detailed description of the time-averaged structure of water surrounding the solutes as well as of its fluctuations is presented. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3544376]

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页数：9

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