Phase and mixing behavior in two-component lipid bilayers: A molecular dynamics study in DLPC/DSPC mixtures
ABSTRACT Phase and mixing behavior of dilauroylphosphatidylcholine (DLPC)/distearoylphosphatidylcholine (DSPC) lipid mixtures are studied by molecular dynamics simulations with use of a coarse-grained model over a wide range of concentrations. The results reveal that phase transformations from the fluid to the gel state can be followed over a microsecond time scale. The changes in structure suggest regions of phase coexistence allowing us to outline the entire phase diagram for this lipid mixture using a molecular based model. We show that simulations yield good agreement with the experimental phase diagram. We also address the effect of macroscopic phase separation on the determination of the transition temperature, different leaflet composition, and finite size effects. This study may have implications on lateral membrane organization and the associated processes dependent on these membrane regions on different time and length scales.
- SourceAvailable from: Matthew I Hoopes
Article: Coarse-grained modeling of lipids.[Show abstract] [Hide abstract]
ABSTRACT: Molecular modeling of phospholipids on many scales has progressed significantly over the last years. Here we review several membrane models on intermediate to large length scales restricting ourselves to particle based coarse-grained models with implicit and explicit solvent. We explain similarities and differences as well as their connection to experiments and fine-grained models. We neglect any field descriptions on larger scales. We discuss then a few examples where we focus on studies of lipid phase behavior as well as supported lipid bilayers as these examples can only be meaningfully studied using large-scale models to date.Chemistry and Physics of Lipids 07/2009; 159(2):59-66. DOI:10.1016/j.chemphyslip.2009.03.003 · 2.59 Impact Factor
- [Show abstract] [Hide abstract]
ABSTRACT: In this review we describe the state-of-the-art of computer simulation studies of lipid membranes. We focus on collective lipid–lipid and lipid–protein interactions that trigger deformations of the natural lamellar membrane state, showing that many important biological processes including self-aggregation of membrane components into domains, the formation of non-lamellar phases, and membrane poration and curving, are now amenable to detailed simulation studies.Biochimica et Biophysica Acta 01/2009; 1788(1-1788):149-168. DOI:10.1016/j.bbamem.2008.10.006 · 4.66 Impact Factor