Molecular simulation of a modified amphotericin B-Ergosterol artificial water channel to evaluate structure and water molecule transport performance
Molecular simulation of a modified amphotericin B-Ergosterol artificial water channel to evaluate structure and water molecule transport performance
复制标题
改良两性霉素 B-麦角甾醇人工水通道的分子模拟，以评估结构和水分子传输性能
DOI：
10.1016/j.memsci.2019.04.021
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发表时间：
2019
影响因子：
9.5
通讯作者：
H. Matsuyama
中科院分区：
文献类型：
--
作者：
H. C. Wu;T. Yoshioka;K. Nakagawa;T. Shintani;D. Saeki;H. Matsuyama
采用分子模拟的方法，研究并比较了两性霉素B_麦角甾醇（AmBEr）和两性霉素B_麦角甾醇（C3 deOAmBEr）疏水修饰模型的水通道性能。结构特性和运输性能也进行了研究。探索仿真模型的能级以确定每个通道的稳定性。两性霉素B单体和每个通道内的水分子之间的氢键说明了通道水的亲和力。采用分子动力学（MD）和蒙特卡罗（MC）方法分别研究了水分子在多孔介质中的扩散和吸附行为。此外，修改的效果进行了研究，揭示了修改后的信道仿真模型的特点。在修饰的C3deOAmBEr模型的情况下，结果表明，修饰导致通道中的疏水性质。虽然修饰降低了吸引力并导致通道内吸附性降低，但两性霉素B单体的特殊结构显示出有趣的结果。在修改后的模型的情况下，通道的亲水性入口有助于水分子的吸引，这有助于高水平的水渗透性。MD和MC模拟方法使得能够在微观水平上说明性质和性能。
Molecular simulation was adopted to investigate and compare the water-channel performance of a common Amphotericin B_Ergosterol (AmBEr) model with that of two hydrophobically modified Amphotericin B_Ergosterol (C3deOAmBEr) models. Structural characteristics and transport performances were also examined. The energy levels of the simulation models were explored to determine the stability of each channel. The hydrogen bonds between the Amphotericin B monomers and the water molecules within each channel illustrated the affinity of the channel water. Molecular dynamics (MD) and Monte Carlo (MC) methods were adopted to investigate the diffusion and sorption behaviors of the water molecule transport performance, respectively. Furthermore, the effect of modification was studied to reveal the features of the modified channel simulation model. In the case of the modified C3deOAmBEr model, the results indicated that modification led to hydrophobic properties in the channel. Although modification reduced the attractive forces and led to lower adsorbability within the channel, the special structure of the Amphotericin B monomer showed interesting results. In the case of the modified model, the hydrophilic entrance of the channel contributed to the attraction of water molecules, which facilitated a high level of water permeability. The MD and MC simulation methods enabled an illustration of the properties and performance on a microscopic level.
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影响因子：
8.6
作者：
Fangqiang Zhu;E. Tajkhorshid;K. Schulten
通讯作者：
Fangqiang Zhu;E. Tajkhorshid;K. Schulten
模拟电压驱动的水合阳离子通过狭窄跨膜通道的传输。
影响因子：
3.4
作者：
A. Skerra;J. Brickmann
通讯作者：
J. Brickmann
结合两性霉素 B 的独特聚集及其与脂膜的相互作用
影响因子：
2.9
作者：
S. Kagan;D. Ickowicz;A. Domb;A. Dagan;I. Polacheck
通讯作者：
I. Polacheck
DOI：
10.1085/jgp.72.3.341
发表时间：
1978-09
期刊：
The Journal of general physiology
影响因子：
--
作者：
Rosenberg PA;Finkelstein A
通讯作者：
Finkelstein A
影响因子：
3.3
作者：
Joseph O'Keeffe;S. Doyle;K. Kavanagh
通讯作者：
Joseph O'Keeffe;S. Doyle;K. Kavanagh