Solvation of Anionic Water-Soluble Porphyrins: A Computational Study

被引：9

作者：

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

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

Pascutti, Pedro G. ^{[2
]}

Anteneodo, Celia ^{[1
,3
]}

机构：

[1] Pontificia Univ Catolica Rio de Janeiro, Dept Fis, Rio de Janeiro, Brazil

[2] Univ Fed Rio de Janeiro, Inst Biofis Carlos Chagas Filho, Lab Modelagem & Dinam Mol, BR-21941 Rio De Janeiro, Brazil

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

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 11期

关键词：

porphyrins; hydropathicity; molecular dynamics; radial distribution function; AGGREGATION; MODEL;

D O I：

10.1002/qua.22700

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 molecular dynamics simulations of meso-tetra[4-sulfonatophenyl] porphyrin (TPPS4-) in water were performed. The relation solute-solvent was examined through the radial distribution function g(r) of water molecules around different groups of the solute. The outcomes of the simulations show that, despite the presence of charged side groups in the particular case of TTPS4-, it displays a global hydrophobic character. Moreover, the hydropathic pattern of the different groups of the solute (central ring and side chains) is also characterized. Additionally, we show that this heterogeneous hydropathicity profile remains basically unaltered by complexing TPPS4- with Fe2+. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2094-2100, 2010

引用

页码：2094 / 2100

页数：7

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