Electronic States of a Lipid Membrane Reinforced with Siloxane Bond
Electronic States of a Lipid Membrane Reinforced with Siloxane Bond
复制标题
硅氧烷键增强的脂质膜的电子态
DOI：
10.1380/ejssnt.2014.112
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
Y. Shinozuka
中科院分区：
文献类型：
--
作者：
S. Yabushita;M. Oda;Y. Shinozuka
我们研究了一个简单的模型的脂双层膜的电子态与胆甾烷键增强的表面使用第一性原理计算的基础上密度泛函理论。我们的模型是一个简单的代表性的cerasome，一种材料，已被证明是有前途的药物输送介质。电子态密度分析表明，存在一个起源于Si-C反键态的中能隙态。在中间间隙处存在反键态，表明我们可以选择性地激发电子到该状态，从而打破硅氧烷网络。[DOI：10.1380/ejssnt.2014.112]
We investigate the electronic states of a simple model of a lipid bilayer membrane with a siloxane-bond-reinforced surface using first-principles calculations based on density functional theory. Our model is a simple representation of a cerasome, a material that has proved promising as a drug delivery medium. Analyzing the electronic density of states reveals that there is a mid-gap state originating from the Si–C antibonding state. The existence of an antibonding state at mid-gap indicates that we can selectively excite an electron to this state and thus break up the siloxane network. [DOI: 10.1380/ejssnt.2014.112]