TCB Publications - Abstract

Sergey Stepaniants, Sergei Izrailev, and Klaus Schulten. Extraction of lipids from phospholipid membranes by steered molecular dynamics. Journal of Molecular Modeling, 3:473-475, 1997.

STEP97A 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 dilauryl-phosphatityl-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$_2$.

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