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

ABSTRACT: 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 wit

SUBMITTER: Chen CH 

PROVIDER: S-EPMC5746751 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature