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Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics

by: Sergey Stepaniants, Sergei Izrailev, Klaus Schulten
Journal of Molecular Modeling, Vol. 3, No. 12. (1 December 1997), pp. 473-475.

X Abstract

Steered molecular dynamics (SMD) simulations were employed to investigate the extraction step of the lipid head group cleavage reaction by human synovial phospholipase A2 (PLA2) by pulling a lipid molecule from a monolayer of dilauroyl-phosphatidyl-ethanolamin lipids into the active site of PLA2 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 PLA2.

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