EXTRACTION OF LIPIDS FROM PHOSPHOLIPID-MEMBRANES BY STEERED MOLECULAR-DYNAMICS

Authors
STEPANIANTS S IZRAILEV S SCHULTEN K
Citation
S. Stepaniants et al., EXTRACTION OF LIPIDS FROM PHOSPHOLIPID-MEMBRANES BY STEERED MOLECULAR-DYNAMICS, JOURNAL OF MOLECULAR MODELING, 3(12), 1997, pp. 473-475
Citations number
16
Journal title
JOURNAL OF MOLECULAR MODELING
ISSN journal
16102940 → ACNP
Volume
3
Issue
12
Year of publication
1997
Pages
473 - 475
Database
ISI
SICI code
1610-2940(1997)3:12<473:EOLFPB>2.0.ZU;2-7
Abstract
Steered molecular dynamics (SMD) simulations were employed to investig ate the extraction step of the lipid head group cleavage reaction by h uman 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 sta bilize the lipids in the membrane and to understand the mechanism of l ipid extraction by PLA(2).