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Open AccessArticle

The Effects of Alkyl Chain Combinations on the Structural and Mechanical Properties of Biomimetic Ion Pair Amphiphile Bilayers

Department of Chemical Engineering, National Cheng Kung University, Tainan City 701, Taiwan
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Academic Editors: Ramana Pidaparti and Hu Yang
Bioengineering 2017, 4(4), 84; https://doi.org/10.3390/bioengineering4040084
Received: 29 August 2017 / Revised: 4 October 2017 / Accepted: 5 October 2017 / Published: 11 October 2017
(This article belongs to the Special Issue Advanced Drug Delivery Systems and Devices)
Ion pair amphiphile (IPA), a lipid-like complex composed of a pair of cationic and anionic surfactants, has great potentials in various pharmaceutical applications. In this work, we utilized molecular dynamics (MD) simulation to systematically examine the structural and mechanical properties of the biomimetic bilayers consist of alkyltrimethyl-ammonium-alkylsulfate (CmTMA+-CnS) IPAs with various alkyl chain combinations. Our simulations show an intrinsic one-atom offset for the CmTMA+ and CnS alignment, leading to the asymmetric index definition of ΔC = m − (n + 1). Larger |ΔC| gives rise to higher conformational fluctuations of the alkyl chains with the reduced packing order and mechanical strength. In contrast, increasing the IPA chain length enhances the van der Waals interactions within the bilayer and thus improves the bilayer packing order and mechanical properties. Further elongating the CmTMA+-CnS alkyl chains to m and n ≥ 12 causes the liquid disorder to gel phase transition of the bilayer at 298 K, with the threshold membrane properties of 0.45 nm2 molecular area, deuterium order parameter value of 0.31, and effective bending rigidity of 20 kBT, etc. The combined results provide molecular insights into the design of biomimetic IPA bilayers with wide structural and mechanical characteristics for various applications. View Full-Text
Keywords: biomimetic bilayer; ion pair amphiphile; molecular dynamics biomimetic bilayer; ion pair amphiphile; molecular dynamics
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Chen, C.-H.; Tian, C.-A.; Chiu, C.-C. The Effects of Alkyl Chain Combinations on the Structural and Mechanical Properties of Biomimetic Ion Pair Amphiphile Bilayers. Bioengineering 2017, 4, 84.

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