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Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics (1997)

Stepaniants, Sergey ; Izrailev, Sergei ; Schulten, Klaus

Springer

Journal of molecular modeling 3 (1997), S. 473-475

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ISSN: 0948-5023

Keywords: Keywords: Protein-membrane interactions ; Phospholipase A2

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s008940050065

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