Head Group and Chain Behavior in Biological Membranes: a Molecular Dynamics Computer Simulation

Overview

Journal Biophys J

Publisher Cell Press

Specialty Biophysics

Date 1994 Dec 1

PMID 7696473

Citations 8

Authors

A J Robinson

W G Richards

P J Thomas

M M Hann

Affiliations

Soon will be listed here.

Abstract

A computer-modeled hydrated bilayer model of the lipid 2,3-dimyristoyl-D-glycero-1-phosphorylcholine in the L alpha phase was built. Particular care was taken in building the starting structure with the inclusion of structural detail reported in experiments on the L alpha phase. Molecular dynamics simulations using the molecular dynamics and energy refinement program AMBER 3.1 force field with an optimized parameters for liquid simulation parameter set were run to study the motions and conformations of the lipid molecules and characterize the behavior and structure of the head groups and the hydrocarbon lipid chains. Although the head groups were observed to show great flexibility, certain head-group torsion combinations appeared favored. The observed tilt of the lipid chains is discussed and is consistent with previous experimental findings. Motion of the lipid chains is shown to be correlated with those chains immediately surrounding, but correlation with chains more distant varies with time.

Citing Articles

Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions.

Botan A, Favela-Rosales F, Fuchs P, Javanainen M, Kanduc M, Kulig W J Phys Chem B. 2015; 119(49):15075-88.

PMID: 26509669 PMC: 4677354. DOI: 10.1021/acs.jpcb.5b04878.

Constant normal pressure, constant surface tension, and constant temperature molecular dynamics simulation of hydrated 1,2-dilignoceroylphosphatidylcholine monolayer.

Sun F Biophys J. 2002; 82(5):2511-9.

PMID: 11964239 PMC: 1302041. DOI: 10.1016/S0006-3495(02)75594-X.

Molecular dynamics and (2)H-NMR study of the influence of an amphiphilic peptide on membrane order and dynamics.

Belohorcova K, Qian J, Davis J Biophys J. 2000; 79(6):3201-16.

PMID: 11106624 PMC: 1301195. DOI: 10.1016/S0006-3495(00)76553-2.

Structure and dynamic properties of diunsaturated 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine lipid bilayer from molecular dynamics simulation.

Hyvonen M, Rantala T, Ala-Korpela M Biophys J. 1997; 73(6):2907-23.

PMID: 9414205 PMC: 1181196. DOI: 10.1016/S0006-3495(97)78319-X.

Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature.

Berger O, Edholm O, Jahnig F Biophys J. 1997; 72(5):2002-13.

PMID: 9129804 PMC: 1184396. DOI: 10.1016/S0006-3495(97)78845-3.

References

Edholm O, Nyberg A . Cholesterol in model membranes. A molecular dynamics simulation. Biophys J. 1992; 63(4):1081-9. PMC: 1262247. DOI: 10.1016/S0006-3495(92)81678-8. View

Skarjune R, Oldfield E . Physical studies of cell surface and cell membrane structure. Determination of phospholipid head group organization by deuterium and phosphorus nuclear magnetic resonance spectroscopy. Biochemistry. 1979; 18(26):5903-9. DOI: 10.1021/bi00593a022. View

Rice D, Oldfield E . Deuterium nuclear magnetic resonance studies of the interaction between dimyristoylphosphatidylcholine and gramicidin A'. Biochemistry. 1979; 18(15):3272-9. DOI: 10.1021/bi00582a012. View

Seelig J, Gally G, Wohlgemuth R . Orientation and flexibility of the choline head group in phosphatidylcholine bilayers. Biochim Biophys Acta. 1977; 467(2):109-19. DOI: 10.1016/0005-2736(77)90188-2. View

Oldfield E, Meadows M, Rice D, Jacobs R . Spectroscopic studies of specifically deuterium labeled membrane systems. Nuclear magnetic resonance investigation of the effects of cholesterol in model systems. Biochemistry. 1978; 17(14):2727-40. DOI: 10.1021/bi00607a006. View

Nagle J . Area/lipid of bilayers from NMR. Biophys J. 1993; 64(5):1476-81. PMC: 1262472. DOI: 10.1016/S0006-3495(93)81514-5. View

Xiang T . A computer simulation of free-volume distributions and related structural properties in a model lipid bilayer. Biophys J. 1993; 65(3):1108-20. PMC: 1225828. DOI: 10.1016/S0006-3495(93)81156-1. View

Schindler H, Seelig J . Deuterium order parameters in relation to thermodynamic properties of a phospholiped bilayer. A statistical mechanical interpretation. Biochemistry. 1975; 14(11):2283-7. DOI: 10.1021/bi00682a001. View

McIntosh T . The effect of cholesterol on the structure of phosphatidylcholine bilayers. Biochim Biophys Acta. 1978; 513(1):43-58. DOI: 10.1016/0005-2736(78)90110-4. View

10.

Hauser H, Pascher I, Pearson R, Sundell S . Preferred conformation and molecular packing of phosphatidylethanolamine and phosphatidylcholine. Biochim Biophys Acta. 1981; 650(1):21-51. DOI: 10.1016/0304-4157(81)90007-1. View

11.

Mendelsohn R, Davies M, Brauner J, SCHUSTER H, Dluhy R . Quantitative determination of conformational disorder in the acyl chains of phospholipid bilayers by infrared spectroscopy. Biochemistry. 1989; 28(22):8934-9. DOI: 10.1021/bi00448a037. View

12.

Sundaralingam M . Discussion paper: molecular structures and conformations of the phospholipids and sphingomyelins. Ann N Y Acad Sci. 1972; 195:324-55. View

13.

Damodaran K, Merz Jr K, Gaber B . Structure and dynamics of the dilauroylphosphatidylethanolamine lipid bilayer. Biochemistry. 1992; 31(33):7656-64. DOI: 10.1021/bi00148a029. View

14.

Akutsu H . Direct determination by Raman scattering of the conformation of the choline group in phospholipid bilayers. Biochemistry. 1981; 20(26):7359-66. DOI: 10.1021/bi00529a006. View

15.

Venable R, Zhang Y, Hardy B, Pastor R . Molecular dynamics simulations of a lipid bilayer and of hexadecane: an investigation of membrane fluidity. Science. 1993; 262(5131):223-6. DOI: 10.1126/science.8211140. View

16.

Alper H, Stouch T . Solute diffusion in lipid bilayer membranes: an atomic level study by molecular dynamics simulation. Biochemistry. 1993; 32(47):12624-37. DOI: 10.1021/bi00210a010. View

17.

Gally H, NIEDERBERGER W, Seelig J . Conformation and motion of the choline head group in bilayers of dipalmitoyl-3-sn-phosphatidylcholine. Biochemistry. 1975; 14(16):3647-52. DOI: 10.1021/bi00687a021. View

18.

Seelig J . 31P nuclear magnetic resonance and the head group structure of phospholipids in membranes. Biochim Biophys Acta. 1978; 515(2):105-40. DOI: 10.1016/0304-4157(78)90001-1. View

19.

Buldt G, Gally H, Seelig A, Seelig J, Zaccai G . Neutron diffraction studies on selectively deuterated phospholipid bilayers. Nature. 1978; 271(5641):182-4. DOI: 10.1038/271182a0. View

20.

Lewis B, Engelman D . Lipid bilayer thickness varies linearly with acyl chain length in fluid phosphatidylcholine vesicles. J Mol Biol. 1983; 166(2):211-7. DOI: 10.1016/s0022-2836(83)80007-2. View