蜂毒素在双层膜界面的构象态。
Conformational states of melittin at a bilayer interface.
机构信息
Department of Physiology and Biophysics, University of California, Irvine, CA, USA.
出版信息
Biophys J. 2013 Mar 19;104(6):L12-4. doi: 10.1016/j.bpj.2013.02.006.
Abstract
The distribution of peptide conformations in the membrane interface is central to partitioning energetics. Molecular-dynamics simulations enable characterization of in-membrane structural dynamics. Here, we describe melittin partitioning into dioleoylphosphatidylcholine lipids using CHARMM and OPLS force fields. Although the OPLS simulation failed to reproduce experimental results, the CHARMM simulation reported was consistent with experiments. The CHARMM simulation showed melittin to be represented by a narrow distribution of folding states in the membrane interface.
摘要
肽构象在膜界面中的分布对分配能量学至关重要。分子动力学模拟能够对膜内结构动力学进行特征描述。在此，我们使用 CHARMM 和 OPLS 力场描述了蜂毒素在二油酰基磷脂酰胆碱脂质中的分配。虽然 OPLS 模拟无法再现实验结果，但报告的 CHARMM 模拟结果与实验一致。CHARMM 模拟表明，蜂毒素在膜界面中以折叠状态的狭窄分布来表示。
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本文引用的文献
1
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J Chem Theory Comput. 2009 Jul 14;5(7):1803-13. doi: 10.1021/ct900086b.
2
Reorientation and dimerization of the membrane-bound antimicrobial peptide PGLa from microsecond all-atom MD simulations.从微秒全原子 MD 模拟中研究膜结合抗菌肽 PGLa 的重新取向和二聚化。
Biophys J. 2012 Aug 8;103(3):472-482. doi: 10.1016/j.bpj.2012.06.040.
3
Hydrogen-bond energetics drive helix formation in membrane interfaces.氢键能量学驱动膜界面中的螺旋形成。
Biochim Biophys Acta. 2012 Feb;1818(2):178-82. doi: 10.1016/j.bbamem.2011.07.019. Epub 2011 Jul 22.
4
CD spectroscopy of peptides and proteins bound to large unilamellar vesicles.多肽和蛋白质与大单室囊泡结合的圆二色光谱。
J Membr Biol. 2010 Aug;236(3):247-53. doi: 10.1007/s00232-010-9291-0. Epub 2010 Aug 13.
5
Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types.更新 CHARMM 全原子加和力场以用于脂质：六种脂质类型的验证。
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7
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10
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J Comput Chem. 2004 Aug;25(11):1400-15. doi: 10.1002/jcc.20065.
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