Phosphatidylcholines molecular dynamics

Figure 1 (Plate 1). A molecular view of a small section of a flat lipid bilayer generated by molecular dynamics simulations. The bilayers are composed of l-stearoyl-2-docosa-hexaenoyl-5M-g]ycero-3-phosphatidylcholine lipids, i.e. the sn 1 chain is 18 C atoms long and the sn2 chain has 22 carbons, including six cis double bonds. The hydrophobic core is in the centre of the picture, and the hydrated head-group regions are both on top and bottom of the view graph. The head group is zwitterionic and no salt has been added. From [102], Reproduced by permission of the American Physical Society. Copyright (2003)...

Hyvonen, M. T., Rantala, T. T. and Ala-Korpela, M. (1997). Structure and dynamic properties of diunsaturated l-palmitoyl-2-linoleoyl-,sM-glycero-3-phosphatidylcholine lipid bilayer from molecular dynamics simulation, Biophys. J., 73, 2907-2923. 

Zhang, Z., Bhide, S.Y., Berkowitz, M.L. Molecular dynamics simulations of bilayers containing mixtures of sphingomyelin with cholesterol and phosphatidylcholine with cholesterol. J. Phys. Chem. B 2007, 111, 12888-97. 

Griac, P., and Henry, S.A., 1996, Phosphatidylcholine biosynthesis in Saccharomyces cerevisiae Effects on regulation of phospholipid synthesis and respiratory competence. In Op den Kamp, J.A.F. (ed.), NATO ASI Series Molecular Dynamics of Biological Membranes. Springer, Verlag, pp. 339-346. 

Chiu SW, Jakobsson E, Subramaniam S, Scott HL. Combined Monte Carlo and molecular dynamics simulation of fully hydrated dioleyl and palmitoyl-oleyl phosphatidylcholine lipid bilayers. Biophys. J. 1999 77 2462-2469. 

Monte Carlo and Molecular Dynamics Simulation of Fully Hydrated Dioleyl and Palmitoyl-oleyl Phosphatidylcholine Lipid Bilayers. 

Cordomi A, Edholm O, Perez JJ (2008) Effect of ions on a dipalmitoyl phosphatidylcholine bilayer. A molecular dynamics simulation study. J Phys Chem B 112 1397-1408... 

Han, X., Gross, R.W. (1991) Proton nuclear magnetic resonance studies on the molecular dynamics of plasmenylcholine/cholesterol and phosphatidylcholine/cholesterol bilayers. Biochim. Biophys. Acta 1063, 129-136. 

Lee SJ, Song Y, Baker NA. (2008) Molecular dynamics simulations of asymmetric NaCl and KCl solutions separated by phosphatidylcholine bilayers Potential drops and structural changes induced by string Na+-lipid interactions and finite size effects. Biophys J94 3565-3576. 

Sachs JN, Nanda H, Petrache HI, Woolf TB. (2004) Changes in phosphatidylcholine headgroup tilt and water order induced by monovalent salts Molecular dynamics simulations. Biophys J86 3772-3782. 

The influence of lipid phase (gel or liquid crystalline), cholesterol content, lipid composition (egg phosphatidylcholine or DPPC), and structure of benzodiazepines determine their localization in the membrane. The strength of benzodiazepine-membrane interaction increases with a decrease in molecular order, molecular packing, and hydration,. The authors point to the pharmacological relevance of theses results because the extent of partitioning of these drags into biomembranes would be coupled to local oscillation of membrane dynamics which may be induced by physiological events. ... 

Theoretical Calculations.- A molecular interpretation of the chain-length dependent thermotropic behaviour of saturated symmetrical-chain phosphatidylcholine bilavers has been put forward. Thermodynamic parameters of the thermal phase-transition were found to be linearly related to a perturbation parameter and could be used to predict the minimum number of carbon atoms in the acvl chain needed for a bilayer phase-transition to occur. A model has been developed, consistent with NMR data, for hydrocarbon-chain dynamics in lipid bilayers. Involving concerted rotations around at least two C-C bonds at a... 

Abstract The miscibility of two phospholipids dipalmitoyl-phosphatidylcholine (DPPC) and dimyristoylphosphatidylcholine (DMPC) possessing both a choline head group, with per-(6-dodecanoylamino-6-deoxy) j8-cyclodextrin (CnCONH-/ -CD) and poly(ethylene oxide)-bearing lipid (PEO-lipid), respectively, has been assessed by surface pressure measurements of binary monolayers under dynamic conditions. Although the four studied amphiphiles had similar hydrophobic moieties constituted of hydrocarbon units with the number of carbons ranging from 12 to 16, PEO-lipid markedly differed from other amphiphiles due to its bulky poly(ethylene oxide) chain containing 13 ethylene oxide units totally immersed in the aqueous subphase. The additivity rule applied to these binary mixtures clearly showed that molecular areas for both systems deviated from linearity. For... 

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