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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| Abstract | 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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| AbstractList | 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. |
| Author | 徐斌 林文强 汪小刚 曾松伟 周国泉 陈均朗 |
| AuthorAffiliation | School of Sciences, Zhejiang A ＆ F University, Lin＇an 311300, China School of Information and Industry, Zhejiang A ＆ F University, Lin ＇ an 311300, China |
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| CitedBy_id | crossref_primary_10_1021_acs_langmuir_0c01810 crossref_primary_10_1088_1674_1056_26_7_073101 crossref_primary_10_1016_j_jhazmat_2023_133204 crossref_primary_10_1016_j_chemphyslip_2018_11_005 crossref_primary_10_1021_acs_langmuir_3c03474 crossref_primary_10_1039_D3RA05030K crossref_primary_10_1140_epje_i2020_11989_0 |
| Cites_doi | 10.1002/jcc.540130805 10.1021/jp962342q 10.1021/jp010243t 10.1063/1.448118 10.1021/jp303330c 10.1063/1.470117 10.1063/1.472323 10.1002/jcc.20090 10.1021/ct700301q 10.1002/jcc.540130812 10.1021/jp001712e 10.1039/c2cp41581j 10.1021/la950383s 10.1016/S0006-3495(97)78845-3 10.1063/1.2408420 10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H 10.1063/1.464397 10.1021/bi00492a022 10.1016/j.bbamem.2013.01.016 10.1063/1.445869 10.1039/C5CP00851D 10.1021/jp003299g 10.1016/S0006-3495(95)80220-1 10.1016/0010-4655(95)00042-E 10.1021/la960571y 10.1021/j100054a038 10.1021/jp963460g 10.1021/ct100494z 10.1021/acs.jpcb.6b02242 10.1021/jp983528n |
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| Notes | 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 |
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