Extraction of lipids from phospholipid membranes by steered molecular dynamics

被引：51

作者：

Stepaniants, S

Izrailev, S

Schulten, K

机构：

[1] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA

[2] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

来源：

JOURNAL OF MOLECULAR MODELING | 1997年 / 3卷 / 12期

关键词：

protein-membrane interactions; phospholipase A(2);

D O I：

10.1007/s008940050065

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Steered molecular dynamics (SMD) simulations were employed to investigate the extraction step of the lipid head group cleavage reaction by human synovial phospholipase A(2) (PLA(2)) by pulling a lipid molecule from a monolayer of dilauroyl-phosphatidyl-ethanolamin lipids into the active site of PLA(2) and into the aqueous phase. The results of the simulations were compared to draw inferences about the forces that stabilize the lipids in the membrane and to understand the mechanism of lipid extraction by PLA(2).

引用

页码：473 / 475

页数：3

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