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.
Original language | English (US) |
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Pages (from-to) | 473-475 |
Number of pages | 3 |
Journal | Journal of Molecular Modeling |
Volume | 3 |
Issue number | 12 |
DOIs | |
State | Published - 1997 |
Keywords
- Phospholipase A
- Protein-membrane interactions
ASJC Scopus subject areas
- General Chemistry
- General Biochemistry, Genetics and Molecular Biology
- Biochemistry
- Biophysics
- Computer Science Applications
- Computational Theory and Mathematics