Monte Carlo Simulation of Lipid Mixtures: Finding Phase Separation

Overview

Journal Biophys J

Publisher Cell Press

Specialty Biophysics

Date 1993 Nov 1

PMID 8298012

Citations 19

Authors

J Huang

G W Feigenson

Affiliations

Soon will be listed here.

Abstract

The nonideal mixing of phosphatidylserine (PS) and phosphatidylcholine (PC) binary lipid mixtures was studied by computer simulation based on a model wherein the excess energy of mixing is divided between an electrostatic term and one adjustable term delta Em that includes all other nonideal interactions. The lateral distribution of the lipids and the energy of the mixtures were obtained by using Kawasaki relaxation in a canonical ensemble. The Gibbs free energies were calculated by Kirkwood's coupling parameter method. The simulation results are strongly dependent on simulation size for sizes smaller than about 1000 lipids. Nonideal interaction between lipids can result in large scale separation of lipid phases of different composition at reasonable delta Em values as well as clustering of like lipids. In plots of total Gibbs free energy of mixing versus PS mole fraction in PS/PC, the boundaries of the two phase region could be accurately determined. The electrostatic interaction influences cluster size and shape, and also the composition of phases in the two-phase region.

Citing Articles

Understanding the coarse-grained free energy landscape of phospholipids and their phase separation.

Sahrmann P, Voth G Biophys J. 2025; 124(4):620-636.

PMID: 39982441 PMC: 11900191. DOI: 10.1016/j.bpj.2024.12.030.

System size effects on the free energy landscapes from molecular dynamics of phase-separating bilayers.

Poruthoor A, Stallone J, Miaro M, Sharma A, Grossfield A J Chem Phys. 2024; 161(14).

PMID: 39382132 PMC: 11829248. DOI: 10.1063/5.0225753.

Low-flux scanning electron diffraction reveals substructures inside the ordered membrane domain.

Kinoshita M, Yamaguchi S, Matsumori N Sci Rep. 2020; 10(1):22188.

PMID: 33349660 PMC: 7752913. DOI: 10.1038/s41598-020-79083-7.

Cholesterol Promotes Protein Binding by Affecting Membrane Electrostatics and Solvation Properties.

Doktorova M, Heberle F, Kingston R, Khelashvili G, Cuendet M, Wen Y Biophys J. 2017; 113(9):2004-2015.

PMID: 29117524 PMC: 5685651. DOI: 10.1016/j.bpj.2017.08.055.

Critical size dependence of domain formation observed in coarse-grained simulations of bilayers composed of ternary lipid mixtures.

Pantelopulos G, Nagai T, Bandara A, Panahi A, Straub J J Chem Phys. 2017; 147(9):095101.

PMID: 28886648 PMC: 5648569. DOI: 10.1063/1.4999709.

References

Swendsen , Wang . Nonuniversal critical dynamics in Monte Carlo simulations. Phys Rev Lett. 1987; 58(2):86-88. DOI: 10.1103/PhysRevLett.58.86. View

Sauve R, Ohki S . Interactions of divalent cations with negatively charged membrane surfaces. I. Discrete charge potential. J Theor Biol. 1979; 81(2):157-79. DOI: 10.1016/0022-5193(79)90158-9. View

Zhang Z, Sperotto M, Zuckermann M, Mouritsen O . A microscopic model for lipid/protein bilayers with critical mixing. Biochim Biophys Acta. 1993; 1147(1):154-60. DOI: 10.1016/0005-2736(93)90326-u. View

Lookman T, Pink D, Grundke E, Zuckermann M, deVerteuil F . Phase separation in lipid bilayers containing integral proteins. Computer simulation studies. Biochemistry. 1982; 21(22):5593-601. DOI: 10.1021/bi00265a032. View

Swanson J, Feigenson G . Thermodynamics of mixing of phosphatidylserine/phosphatidylcholine from measurements of high-affinity calcium binding. Biochemistry. 1990; 29(36):8291-7. DOI: 10.1021/bi00488a013. View

Mouritsen O . Theoretical models of phospholipid phase transitions. Chem Phys Lipids. 1991; 57(2-3):179-94. DOI: 10.1016/0009-3084(91)90075-m. View

Nagle J, Wiener M . Structure of fully hydrated bilayer dispersions. Biochim Biophys Acta. 1988; 942(1):1-10. DOI: 10.1016/0005-2736(88)90268-4. View

Zhang , Laradji , Guo , Mouritsen , Zuckermann . Phase behavior of pure lipid bilayers with mismatch interactions. Phys Rev A. 1992; 45(10):7560-7567. DOI: 10.1103/physreva.45.7560. View

Sperotto M, Mouritsen O . Mean-field and Monte Carlo simulation studies of the lateral distribution of proteins in membranes. Eur Biophys J. 1991; 19(4):157-68. DOI: 10.1007/BF00196342. View

10.

Feigenson G . Calcium ion binding between lipid bilayers: the four-component system of phosphatidylserine, phosphatidylcholine, calcium chloride, and water. Biochemistry. 1989; 28(3):1270-8. DOI: 10.1021/bi00429a048. View

11.

Jan N, Lookman T, Pink D . On computer simulation methods used to study models of two-component lipid bilayers. Biochemistry. 1984; 23(14):3227-31. DOI: 10.1021/bi00309a017. View

12.

Kinnunen P . On the principles of functional ordering in biological membranes. Chem Phys Lipids. 1991; 57(2-3):375-99. DOI: 10.1016/0009-3084(91)90087-r. View

13.

Lee , Kosterlitz . Finite-size scaling and Monte Carlo simulations of first-order phase transitions. Phys Rev B Condens Matter. 1991; 43(4):3265-3277. DOI: 10.1103/physrevb.43.3265. View

14.

Lee , Kosterlitz . New numerical method to study phase transitions. Phys Rev Lett. 1990; 65(2):137-140. DOI: 10.1103/PhysRevLett.65.137. View

15.

Ipsen J, Mouritsen O . Modelling the phase equilibria in two-component membranes of phospholipids with different acyl-chain lengths. Biochim Biophys Acta. 1988; 944(2):121-34. DOI: 10.1016/0005-2736(88)90425-7. View

16.

Lee A . Lipid phase transitions and phase diagrams. II. Mictures involving lipids. Biochim Biophys Acta. 1977; 472(3-4):285-344. DOI: 10.1016/0304-4157(77)90001-6. View

17.

Huang J, Swanson J, Dibble A, Hinderliter A, Feigenson G . Nonideal mixing of phosphatidylserine and phosphatidylcholine in the fluid lamellar phase. Biophys J. 1993; 64(2):413-25. PMC: 1262344. DOI: 10.1016/S0006-3495(93)81382-1. View