Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer
Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate （SDS）. SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lip...
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| Published in | Chinese physics B Vol. 26; no. 3; pp. 303 - 307 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.03.2017
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| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/26/3/033103 |
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| Summary: | Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate （SDS）. SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lipid tail order, when the fraction of SDS is less than 28%. Through calculating the binding energy, we confirm that the presence of SDS strengthens the interactions among the DPPC lipids, while SDS molecules act as intermedia. Both the strong hydrophilic interactions between sulfate and phosphocholine groups and the hydrophobic interactions between SDS and DPPC hydrocarbon chains contribute to the tight packing and ordered alignment of the lipids. These results are in good agreement with the experimental observations and provide atomic level information that complements the experiments. |
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| Bibliography: | Bin Xu1,2, Wen-Qiang Lin1,2, Xiao-Gang Wang1, Song-wei Zeng2, Guo-Quan Zhou1, and Jun-Lang Chen1（ 1 School of Sciences, Zhejiang A ＆ F University, Lin＇an 311300, China 2 School of Information and Industry, Zhejiang A ＆ F University, Lin＇an 311300, China） Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate （SDS）. SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lipid tail order, when the fraction of SDS is less than 28%. Through calculating the binding energy, we confirm that the presence of SDS strengthens the interactions among the DPPC lipids, while SDS molecules act as intermedia. Both the strong hydrophilic interactions between sulfate and phosphocholine groups and the hydrophobic interactions between SDS and DPPC hydrocarbon chains contribute to the tight packing and ordered alignment of the lipids. These results are in good agreement with the experimental observations and provide atomic level information that complements the experiments. surfactant, sodium dodecyl sulfate, lipid bilayer, molecular dynamics simulations 11-5639/O4 |
| ISSN: | 1674-1056 2058-3834 |
| DOI: | 10.1088/1674-1056/26/3/033103 |