Understanding the Interaction of Pluronics L61 and L64 with a DOPC Lipid Bilayer: An Atomistic Molecular Dynamics Study

Ileri Ercan, Nazar; Stroeve, Pieter; Tringe, Joseph W.; Faller, Roland

doi:10.1021/acs.langmuir.6b02360

Understanding the Interaction of Pluronics L61 and L64 with a DOPC Lipid Bilayer: An Atomistic Molecular Dynamics Study

Journal Article · Tue Sep 13 00:00:00 EDT 2016 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.6b02360· OSTI ID:1389947

Ileri Ercan, Nazar ^[1]; Stroeve, Pieter ^[2]; Tringe, Joseph W. ^[3]; Faller, Roland ^[2]

Univ. of California, Davis, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bogazici Univ., Istanbul (Turkey)
Univ. of California, Davis, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

In this paper, we investigate the interactions of Pluronics L61 and L64 with a dioleylphosphatidylcholine (DOPC) lipid bilayer by atomistic molecular dynamics simulations using the all-atom OPLS force field. Our results show that the initial configuration of the polymer with respect to the bilayer determines its final conformation within the bilayer. When the polymer is initially placed at the lipid/water interface, we observe partial insertion of the polymer in a U-shaped conformation. On the other hand, when the polymer is centered at the bilayer, it stabilizes to a transmembrane state, which facilitates water transport across the bilayer. We show that membrane thickness decreases while its fluidity increases in the presence of Pluronics. When the polymer concentration inside the bilayer is high, pore formation is initiated with L64. Finally, our results show good agreement with existing experimental data and reveal that the hydrophilic/lipophilic balance of the polymer plays a critical role in the interaction mechanisms as well as in the dynamics of Pluronics with and within the bilayer.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Davis, CA (United States)

Sponsoring Organization:: USDOE; Univ. of California (United States)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1389947

Report Number(s):: LLNL-JRNL--702866

Journal Information:: Langmuir, Journal Name: Langmuir Journal Issue: 39 Vol. 32; ISSN 0743-7463

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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