Phase Transitions in Coarse-Grained Lipid Bilayers Containing Cholesterol by Molecular Dynamics Simulations
2012 (English)In: Biophysical Journal, ISSN 0006-3495, E-ISSN 1542-0086, Vol. 103, no 10, 2125-2133 p.Article in journal (Refereed) Published
Coarse-grained simulations of model membranes containing mixtures of phospholipid and cholesterol molecules at different concentrations and temperatures have been performed. A random mixing without tendencies for segregation or formation of domains was observed on spatial scales corresponding to a few thousand lipids and timescales up to several micro-seconds. The gel-to-liquid crystalline phase transition is successively weakened with increasing amounts of cholesterol without disappearing completely even at a concentration of cholesterol as high as 60%. The phase transition temperature increases slightly depending on the cholesterol concentration. The gel phase system undergoes a transition with increasing amounts of cholesterol from a solid-ordered phase into a liquid-ordered one. In the solid phase, the amplitude of the oscillations in the radial distribution function decays algebraically with a prefactor that goes to zero at the solid-liquid transition.
Place, publisher, year, edition, pages
2012. Vol. 103, no 10, 2125-2133 p.
particle mesh ewald, liquid water, model, tip4p/2005, spectra, range
IdentifiersURN: urn:nbn:se:kth:diva-102277DOI: 10.1016/j.bpj.2012.10.014ISI: 000311419000011ScopusID: 2-s2.0-84869465857OAI: oai:DiVA.org:kth-102277DiVA: diva2:552045
FunderSwedish Research CouncilSwedish e‐Science Research Center
QC 20130107. Updated from accepted to published.2012-09-122012-09-122014-09-19Bibliographically approved