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

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.
Authors:
 [1] ;  [2] ;  [3] ;  [2]
  1. Univ. of California, Davis, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bogazici Univ., Istanbul (Turkey)
  2. Univ. of California, Davis, CA (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-702866
Journal ID: ISSN 0743-7463
Grant/Contract Number:
AC52-07NA27344; 12-LR-237353
Type:
Accepted Manuscript
Journal Name:
Langmuir
Additional Journal Information:
Journal Volume: 32; Journal Issue: 39; Journal ID: ISSN 0743-7463
Publisher:
American Chemical Society
Research Org:
Univ. of California, Davis, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE; Univ. of California (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1389947

Ileri Ercan, Nazar, Stroeve, Pieter, Tringe, Joseph W., and Faller, Roland. Understanding the Interaction of Pluronics L61 and L64 with a DOPC Lipid Bilayer: An Atomistic Molecular Dynamics Study. United States: N. p., Web. doi:10.1021/acs.langmuir.6b02360.
Ileri Ercan, Nazar, Stroeve, Pieter, Tringe, Joseph W., & Faller, Roland. Understanding the Interaction of Pluronics L61 and L64 with a DOPC Lipid Bilayer: An Atomistic Molecular Dynamics Study. United States. doi:10.1021/acs.langmuir.6b02360.
Ileri Ercan, Nazar, Stroeve, Pieter, Tringe, Joseph W., and Faller, Roland. 2016. "Understanding the Interaction of Pluronics L61 and L64 with a DOPC Lipid Bilayer: An Atomistic Molecular Dynamics Study". United States. doi:10.1021/acs.langmuir.6b02360. https://www.osti.gov/servlets/purl/1389947.
@article{osti_1389947,
title = {Understanding the Interaction of Pluronics L61 and L64 with a DOPC Lipid Bilayer: An Atomistic Molecular Dynamics Study},
author = {Ileri Ercan, Nazar and Stroeve, Pieter and Tringe, Joseph W. and Faller, Roland},
abstractNote = {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.},
doi = {10.1021/acs.langmuir.6b02360},
journal = {Langmuir},
number = 39,
volume = 32,
place = {United States},
year = {2016},
month = {9}
}