Extraction of lipids from phospholipid membranes by steered molecular dynamics

Sergey Stepaniants, Sergei Izrailev, Klaus Schulten

Research output: Contribution to journalArticlepeer-review

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 languageEnglish (US)
Pages (from-to)473-475
Number of pages3
JournalJournal of Molecular Modeling
Volume3
Issue number12
DOIs
StatePublished - 1997
Externally publishedYes

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

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