ArticleBiophysical journal2004
Distribution of pentachlorophenol in phospholipid bilayers: a molecular dynamics study.
Article in Biophysical journal, 2004. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Molecular dynamics simulation of HIV fusion inhibitor T-1249: insights on peptide-lipid interaction.Computational and mathematical methods in medicine · 2012Article
- Structural effects and translocation of doxorubicin in a DPPC/Chol bilayer: the role of cholesterol.Biophysical journal · 2011Article
- Simulation of nanoparticle permeation through a lipid membrane.Biophysical journal · 2010Article
- Modeling kinetics of subcellular disposition of chemicals.Chemical reviews · 2009Review
- Distribution and dynamics of adamantanes in a lipid bilayer.Biophysical journal · 2008Article
- Permeability of psoralen derivatives in lipid membranes.Biophysical journal · 2006Article
- Computer simulation of partitioning of ten pentapeptides Ace-WLXLL at the cyclohexane/water and phospholipid/water interfaces.BMC biochemistry · 2005Article
- Interactions of liquid crystal-forming molecules with phospholipid bilayers studied by molecular dynamics simulations.Biophysical journal · 2005Article
- 2H-NMR study and molecular dynamics simulation of the location, alignment, and mobility of pyrene in POPC bilayers.Biophysical journal · 2005Article
- Partitioning of tetrachlorophenol into lipid bilayers and sarcoplasmic reticulum: effect of length of acyl chains, carbonyl group of lipids and biomembrane structure.The Journal of membrane biology · 2005Article
- Molecular dynamics simulation of a palmitoyl-oleoyl phosphatidylserine bilayer with Na+ counterions and NaCl.Biophysical journal · 2004Article
- Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Molecular dynamics computer simulations of pentachlorophenol (PCP) in palmitoyl-oleoyl-phosphatidylethanolamine and palmitoyl-oleoyl-phosphatidylcholine lipid bilayers were carried out to investigate the distribution of PCP and the effects of PCP on the phospholipid bilayer structure. Starting from two extreme starting structures, including PCP molecules outside the lipid bilayer, the PCP distribution converges in simulations of up to 50 ns. PCP preferentially occupies the region between the carbonyl groups and the double bonds in the acyl chains of the lipid molecules in the bilayer. In the presence of PCP, the lipid chain order increases somewhat in both chains, and the average tilt angle of the lipid chains decreases. The increase in the lipid chain order in the presence of PCP was more pronounced in the palmitoyl-oleoyl-phosphatidylcholine bilayer compared to the palmitoyl-oleoyl-phosphatidylethanolamine bilayer. The number of trans conformations of lipid chain dihedrals does not change significantly. PCP aligns parallel to the alkyl chains of the lipid to optimize the packing in the dense ordered chain region of the bilayer. The hydroxyl group of PCP forms hydrogen bonds with both water and lipid oxygen atoms in the water/lipid interface region.
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