Indolicidin Binding Induces Thinning of a Lipid Bilayer
Indolicidin Binding Induces Thinning of a Lipid Bilayer
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DOI：
10.1016/j.bpj.2014.02.031
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发表时间：
2014-04-15
影响因子：
3.4
通讯作者：
Pomes, Regis
中科院分区：
文献类型：
--
作者：
Neale, Chris;Hsu, Jenny C. Y.;Pomes, Regis
我们使用大规模的全原子分子动力学模拟来计算13个残基的抗菌肽indolicidin与脂质双层的标准结合自由能。统计收敛的分析揭示了系统的采样误差，与重组的双分子层的微秒时间尺度上，并持续在整个1.4毫秒的采样。与实验观察一致，indolicidin诱导膜变薄，尽管模拟显着高估了肽的亲脂性。
We use all-atom molecular dynamics simulations on a massive scale to compute the standard binding free energy of the 13-residue antimicrobial peptide indolicidin to a lipid bilayer. The analysis of statistical convergence reveals systematic sampling errors that correlate with reorganization of the bilayer on the microsecond timescale and persist throughout a total of 1.4 ms of sampling. Consistent with experimental observations, indolicidin induces membrane thinning, although the simulations significantly overestimate the lipophilicity of the peptide.