Conformational States of Melittin at a Bilayer Interface

被引：53

作者：

Andersson, Magnus ^{[1
]}

Ulmschneider, Jakob P. ^{[2
]}

Ulmschneider, Martin B. ^{[1
,3
]}

White, Stephen H. ^{[1
]}

机构：

[1] Univ Calif Irvine, Dept Physiol & Biophys, Irvine, CA 92717 USA

[2] Shanghai Jiao Tong Univ, Inst Nat Sci, Shanghai 200030, Peoples R China

[3] Univ London, Inst Struct & Mol Biol, Dept Crystallog, London, England

来源：

BIOPHYSICAL JOURNAL | 2013年 / 104卷 / 06期

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; ATOM FORCE-FIELD; MEMBRANE INTERFACES; HELIX FORMATION; ENERGETICS; PROTEINS; BINDING;

D O I：

10.1016/j.bpj.2013.02.006

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

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.

引用

页码：L12 / L14

页数：3

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