Combined Monte Carlo and molecular dynamics simulation of hydrated dipalmitoyl-phosphatidylcholine-cholesterol lipid bilayers

S. W. Chiu, Eric Jakobsson, H. Larry Scott

Research output: Contribution to journalArticlepeer-review

Abstract

The hydrated dipalmitoyl-phosphatidylcholine (DPPC)-cholesterol lipid bilayers were studied by a combined Monte Carlo and molecular dynamics simulation. The properties of the systems showed striking similarity of lipid structure in the 1:1 and the 2:1 systems. Differences in the electrostatic environment in the two systems were observed by the dipole potential profiles. The simulation also revealed a critical lipid:cholesterol ratio above 2:1 but below 4:1 at which cholesterol forces DPPC chains to form a gel-like conformational order.

Original languageEnglish (US)
Pages (from-to)5435-5443
Number of pages9
JournalJournal of Chemical Physics
Volume114
Issue number12
DOIs
StatePublished - Mar 22 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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