A comparison of sulfur mustard and heptane penetrating a dipalmitoylphosphatidylcholine bilayer membrane.
A comparison of sulfur mustard and heptane penetrating a dipalmitoylphosphatidylcholine bilayer membrane.
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硫芥与庚烷透过二棕榈酰磷脂酰胆碱双层膜的比较
DOI：
10.1016/j.jhazmat.2009.01.140
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发表时间：
2009
影响因子：
13.6
通讯作者：
F. Müller-Plathe
中科院分区：
文献类型：
--
作者：
T. J. Müller;F. Müller-Plathe
在目前的分子动力学模拟中，我们研究了化学战剂芥子硫(双(2-氯乙基)硫化物)和烷烃正庚烷插入二棕榈酰磷脂酰胆碱(DPPC)双层膜中，这是一种生物膜的通用模型。我们研究了溶质在膜内的扩散、取向、择优定位、端到端的距离以及相应的耦合时间。我们比较了平衡模拟和在不同外力下的模拟结果，这些外力将溶质拖过膜。这些性质导致了两种溶质在渗透膜过程中的旋转和平移行为的一般比较。结果表明，硫芥酸由于其原子电荷极化、较大的柔韧性和较小的分子体积，是膜内运动较快的分子。在最后的结果中，我们表明，这导致了在这些模拟中观察到的不同的传输机制的限制。正庚烷的渗透阻力明显大于硫磺芥末。与大部分时间穿透尾基的庚烷分子相比，硫芥需要更多的时间来逃离膜的尾基-头部基团界面。
In the present molecular dynamics simulations we study the chemical warfare agent sulfur mustard (bis(2-chloroethyl) sulfide) and the alkane heptane inserted into a dipalmitoylphosphatidylcholine (DPPC) bilayer, a generic model for a biological membrane. We investigate the diffusion, the orientation, the preferred positioning, and the end-to-end distance of the solutes within the membrane as well as the corresponding coupling times. We compare results of equilibrium simulations and simulation at different external forces, which drag the solutes through the membrane. These properties lead to a general comparison of the rotational and translational behaviors of the two solutes during the penetration of the membrane. We show that sulfur mustard, due to its atomic charge polarization, its bigger flexibility and its smaller molecular volume, is the faster moving molecule within the membrane. In last consequence, we show that this leads to different limits for the transport mechanism as observed in these simulations. For heptane the hindrance to penetrate into the membrane is significantly higher than for sulfur mustard. In contrast to heptane molecules, which spend the most of the time penetrating the tail groups, sulfur mustard needs more time to escape the tail group–head group interface of the membrane.
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影响因子：
4.4
作者：
MULLERPLATHE, F;ROGERS, SC;VANGUNSTEREN, WF
通讯作者：
VANGUNSTEREN, WF
影响因子：
3.4
作者：
Pickholz, M;Saiz, L;Klein, ML
通讯作者：
Klein, ML
影响因子：
5.6
作者：
K. B. Tarmyshov;F. Müller-Plathe
通讯作者：
K. B. Tarmyshov;F. Müller-Plathe
DOI：
10.1016/0005-2736(88)90153-8
发表时间：
1988-02
期刊：
Biochimica et biophysica acta
影响因子：
--
作者：
M. Wiener;S. Tristram-Nagle;D.Alan Wilkinson;L. E. Campbell;J. F. Nagle
通讯作者：
M. Wiener;S. Tristram-Nagle;D.Alan Wilkinson;L. E. Campbell;J. F. Nagle
影响因子：
2.9
作者：
ALMEIDA, PFF;VAZ, WLC;THOMPSON, TE
通讯作者：
THOMPSON, TE