Molecular Dynamics Simulation of Bombolitin II in the Dipalmitoylphosphatidylcholine Membrane Bilayer

被引：13

作者：

Javkhlantugs, Namsrai ^{[1
]}

Naito, Akira ^{[1
]}

Ueda, Kazuyoshi ^{[1
]}

机构：

[1] Yokohama Natl Univ, Grad Sch Engn, Yokohama, Kanagawa 240, Japan

来源：

BIOPHYSICAL JOURNAL | 2011年 / 101卷 / 05期

关键词：

SOLID-STATE NMR; CIRCULAR-DICHROISM; LIPID-BILAYERS; COMPUTER-SIMULATION; MELITTIN; ORIENTATION; PEPTIDES; CONFORMATION; PROTEINS; H-1-NMR;

D O I：

10.1016/j.bpj.2011.07.018

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

The orientation behavior of Bombolitin II (BLT2) in the dipalmitoylphosphatidylcholine membrane bilayer was investigated by using molecular-dynamics simulation. During the 20-ns simulation, the BLT2 began to tilt and finally reached the angle of 51 degrees from the membrane-normal. The structure of the peptide formed the amphipathic a-helical structure during the entire simulation time. The peptide tilts with its hydrophobic side faced to the hydrophobic core of the bilayer. We analyzed the mechanism of the tilting behavior of the peptide associated with the membrane in detail. The analysis showed that the hydrogen-bond interaction and the electrostatic interaction were found to exist between Lys(12) and a lipid molecule. These interactions are considered to work as an important factor in tilting the peptide to the membrane-normal.

引用

页码：1212 / 1220

页数：9

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