Probing interactions between uranyl ions and lipid membrane by molecular dynamics simulation

被引：12
|
作者：
Lin, Ying-Wu [1 ,2 ]
Liao, Li-Fu [1 ]
机构：
[1] Univ S China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China
[2] Nanjing Univ, State Key Lab Coordinat Chem, Nanjing 210093, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 976卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
Uranium; Membrane; POPE; Modeling; Fluidity; ROUGH LIPOPOLYSACCHARIDE MEMBRANE; SOLID-STATE NMR; PSEUDOMONAS-AERUGINOSA; COMPUTER-SIMULATION; BILAYER; BINDING; UO22+; COMPLEXES; SUBSTRATE; DNAZYME;
D O I：
10.1016/j.comptc.2011.08.016
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：
Uranium is harmful to human health due to its radioactivity and toxicity. The cellular penetration of uranyl ion (UO22+) involves its interactions with membranes. Herein, we investigated the interactions between UO22+ ions and a bilayer lipid membrane, composed of 1-palmitoyl-2-oleoyl-glycerophosphoethanolamine (POPE), using molecular dynamics simulation. By presenting an atomic view of interactions between UO22+ and the head group of POPE, we further investigated the dynamic consequences of uranyl binding and revealed the immobilization effect on the lipid molecules. This study provides insights into the mechanism of UO22+ toxicity towards membranes in biological systems. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.
引用
收藏
页码：130 / 134
页数：5
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