Conformations, orientations and time scales characterising dimyristoylphosphatidylcholine bilayer membrane. Molecular dynamics simulation studies
- PMID: 9511970
Conformations, orientations and time scales characterising dimyristoylphosphatidylcholine bilayer membrane. Molecular dynamics simulation studies
Abstract
The results of molecular dynamics simulation of fully hydrated dimyristoylphosphatidylcholine (DMPC) bilayer membrane in the liquid-crystalline phase are presented. They show that the probability of a gauche conformation varies periodically along the chain with only a slight increase towards the end of the chain. However, the frequency of transition between conformations increases, due to a decrease in the lifetime of the trans conformation, along the chain. The average lifetimes for trans conformations are in the range of 1-2 x 10(-10) s and for gauche conformations in the range of 4-7 x 10(-11) s. The alpha-chain of the DMPC head group has mainly an extended conformation, due to predominantly trans conformation of alpha5 torsion. The rotational correlation time for the P-N vector is 3.7 ns. The C2-C1-O11-P fragment of the DMPC head group (theta1, alpha1, alpha2 torsions) is rigid while the P-O12-C11-C12 fragment (alpha3, alpha4, alpha5 torsions) is flexible. The lateral diffusion coefficient for DMPC self-diffusion in the membrane is 2 x 10(-7) cm2/s; the rate of transverse diffusion is the same. Large differences in the calculated rotational correlation times for the alpha-, beta-, gamma-chains and for the O21-C1 vector indicate that in the liquid-crystalline bilayer each segment of the DMPC molecule exhibits its own rotational freedom, in addition to its internal flexibility resulting from rotational isomerism. The results obtained in these calculations, although in general agreement with some experimental data, shed new light on the dynamical behaviour of phosphatidylcholine molecules in the bilayer membrane in the liquid-crystalline phase.
Similar articles
-
Conformational constraints on the headgroup and sn-2 chain of bilayer DMPC from NMR dipolar couplings.Biochemistry. 1996 Jun 25;35(25):8335-41. doi: 10.1021/bi953083i. Biochemistry. 1996. PMID: 8679591
-
Molecular dynamics simulations and experimental studies of binding and mobility of 7-tert-butyldimethylsilyl-10-hydroxycamptothecin and its 20(S)-4-aminobutyrate ester in DMPC membranes.Mol Pharm. 2006 Sep-Oct;3(5):589-600. doi: 10.1021/mp0600081. Mol Pharm. 2006. PMID: 17009858
-
Cholesterol effects on a mixed-chain phosphatidylcholine bilayer: a molecular dynamics simulation study.Biochimie. 2006 May;88(5):449-60. doi: 10.1016/j.biochi.2005.10.005. Epub 2005 Nov 7. Biochimie. 2006. PMID: 16356621
-
Non-polar interactions between cholesterol and phospholipids: a molecular dynamics simulation study.Biophys Chem. 2004 Feb 1;107(2):151-64. doi: 10.1016/j.bpc.2003.09.002. Biophys Chem. 2004. PMID: 14962596
-
Molecular packing in 1-hexanol-DMPC bilayers studied by molecular dynamics simulation.Biophys Chem. 2007 Jan;125(1):104-11. doi: 10.1016/j.bpc.2006.07.005. Epub 2006 Aug 2. Biophys Chem. 2007. PMID: 16887254
Cited by
-
Cholesterol effects on the phosphatidylcholine bilayer nonpolar region: a molecular simulation study.Biophys J. 2001 Oct;81(4):2190-202. doi: 10.1016/S0006-3495(01)75867-5. Biophys J. 2001. PMID: 11566790 Free PMC article.
-
Charge pairing of headgroups in phosphatidylcholine membranes: A molecular dynamics simulation study.Biophys J. 1999 Mar;76(3):1228-40. doi: 10.1016/S0006-3495(99)77286-3. Biophys J. 1999. PMID: 10049307 Free PMC article.
-
Modeling kinetics of subcellular disposition of chemicals.Chem Rev. 2009 May;109(5):1793-899. doi: 10.1021/cr030440j. Chem Rev. 2009. PMID: 19265398 Free PMC article. Review. No abstract available.
Publication types
MeSH terms
Substances
LinkOut - more resources
Miscellaneous