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Chin. Phys. B, 2017, Vol. 26(3): 033103    DOI: 10.1088/1674-1056/26/3/033103
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer

Bin Xu(徐斌)1,2, Wen-Qiang Lin(林文强)1,2, Xiao-Gang Wang(汪小刚)1, Song-wei Zeng(曾松伟)2, Guo-Quan Zhou(周国泉)1, Jun-Lang Chen(陈均朗)1
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
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.
Keywords:  surfactant      sodium dodecyl sulfate      lipid bilayer      molecular dynamics simulations  
Received:  04 November 2016      Revised:  29 December 2016      Accepted manuscript online: 
PACS:  31.15.at (Molecule transport characteristics; molecular dynamics; electronic structure of polymers)  
  47.55.dk (Surfactant effects)  
  73.30.+y (Surface double layers, Schottky barriers, and work functions)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 61575178 and 11574272), Zhejiang Provincial Natural Science Foundation of China (Grant No. LY16A040014), and the Scientific Research and Developed Fund of Zhejiang A & F University, China (Grant No. 2015FR022).
Corresponding Authors:  Jun-Lang Chen     E-mail:  chenjunlang7955@sina.com

Cite this article: 

Bin Xu(徐斌), Wen-Qiang Lin(林文强), Xiao-Gang Wang(汪小刚), Song-wei Zeng(曾松伟), Guo-Quan Zhou(周国泉), Jun-Lang Chen(陈均朗) Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer 2017 Chin. Phys. B 26 033103

[1] Heerklotz H, Binder H G, Lantzsch A and Klose G 1997 J. Phys. Chem. B 101 645
[2] Thurmond R L, Otten D, Brown M F and Beyer K 1994 J. Phys. Chem 98 972
[3] Otten D, Löbbecke L and Beyer K 1995 Biophys. J. 68 584
[4] Levy D, Gulik A, Seigneuret M and Rigaud J L 1990 Biochemistry 29 9480
[5] Klose G, Islamov A, König B and Cherezov V 1996 Langmuir 12 409
[6] Klose G, Mädler B, Schäfer H and Schneider K P 1999 J. Phys. Chem. B 103 3022
[7] Schmiedel H, Jörchel P, Kiselev M and Klose G 2001 J. Phys. Chem. B 105 111
[8] König B, Dietrich A and Klose G 1997 Langmuir 13 525
[9] Chen B D, Yang C L, Wang M S and Ma X G 2012 Chin. Phys. B 21 083103
[10] Ju Y Y, Zhang Q M, Gong Z Z and Ji G F 2013 Chin. Phys. B 22 083101
[11] Lin W Q, Xu B, Chen L, Zhou F and Chen J L 2016 Acta Phys. Sin. 65 133102 (in Chinese)
[12] Yamamoto E, Akimoto T, Shimizu H, Hirano Y, Yasui M and Yasuoka K 2012 J. Phys. Chem. B 116 8989
[13] Booker R D and Sum A K 2013 Biochim. Biophys. Acta 1828 1347
[14] Darvas M, Hoang P N, Picaud S, Sega M and Jedlovszky P 2012 Phys. Chem. Chem. Phys. 14 12956
[15] Fabian B, Darvas M, Picaud S, Sega M and Jedlovszky P 2015 Phys. Chem. Chem. Phys. 17 14750
[16] Tu Z C 2013 Chin. Phys. B 22 028701
[17] Chan C, Wen H, Lu L and Fan J 2016 Chin. Phys. B 25 018707
[18] Wang Y, Chen L, Wang X, Dai C and Chen J 2015 J. Mol. Model. 2 1
[19] Chen J, Chen L, Wang Y, Wang X and Zeng S 2015 Sci. Rep. 5 17325
[20] Chen J, Zhou G, Chen L, Wang Y, Wang X and Zeng S 2016 J. Phys. Chem. C 120 6225
[21] Schneider M J and Feller S E 2001 J. Phys. Chem.B 105 1331
[22] Bandyopadhyay S, Shelley J C and Klein M L 2001 J. Phys. Chem.B 105 5979
[23] Tieleman D P and Berendsen H J C 1996 J. Chem. Phys. 105 4871
[24] Berger O, Edholm O and Jahnig F 1997 Biophys. J. 72 2002
[25] Schweighofer K J, Essmann U and Berkowitz M 1997 J. Phys. Chem. B 101 3793
[26] Oostenbrink C, Villa A, Mark A E and van Gunsteren W F 2004 J. Comput. Chem. 25 1656
[27] Berendsen H J C, Spoel D v d and Drunen R v 1995 Comput. Phys. Commun. 91 43
[28] Hess B, Kutzner C, van der Spoel D and Lindahl E 2008 J. Chem. Theory Comput. 4 435
[29] Darden T, York D and Pedersen L 1993 J. Chem. Phys. 98 10089
[30] Essmann U, Perera L, Berkowitz M L, Darden T, Lee H and Pedersen L G 1995 J. Chem. Phys. 103 8577
[31] Jorgensen W L, Chandrasekhar J, Madura J D, Impey R W and Klein M L 1983 J. Chem. Phys. 79 926
[32] Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A and Haak J R 1984 J. Chem. Phys. 81 3684
[33] Bussi G, Donadio D and Parrinello M 2007 J. Chem. Phys. 126 014101
[34] Hess B, Bekker H, Berendsen H J C and Fraaije J G E M 1997 J. Comput. Chem. 18 1463
[35] Miyamoto S and Kollman P A 1992 J. Comput. Chem. 13 952
[36] Kumar S, Bouzida D, Swendsen R H, Kollman P A and Rosenberg J M 1992 J. Comput. Chem. 13 1011
[37] Hub J S, Groot B L d and Spoel D v d 2010 J. Chem. Theory Comput. 6 3713
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