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Title: Chemically specific coarse-grained models to investigate the structure of biomimetic membranes

Abstract

Biomimetic polymer/protein membranes are promising materials for DNA sequencing, sensors, drug delivery and water purification. These self-assembled structures are made from low molecular weight amphiphilic block copolymers (N hydrophobic < 40 for a diblock copolymer), including poly(ethylene oxide)–1,2-polybutadiene (EO–1,2-BD) and poly(ethylene oxide)–poly(ethyl ethylene) (EO–EE). To examine these membranes' nanoscale structure, we developed a coarse-grained molecular dynamics (CG MD) model for EO–1,2-BD and assembled a CG MD model for EO–EE using parameters from two published force fields. We observe that the polymers' hydrophobic core blocks are slightly stretched compared to the random coil configuration seen at higher molecular weights. We also observe an increase in the interdigitation of the hydrophobic leaflets with increasing molecular weight (consistent with literature). The hydration level of the EO corona (which may influence protein incorporation) is higher for membranes with a larger area/chain, regardless of whether EE or 1,2-BD forms the hydrophobic block. Our results provide a molecular-scale view of membrane packing and hydrophobicity, two important properties for creating polymer–protein biomimetic membranes.

Authors:
 [1];  [1];  [1];  [2];  [3];  [1]; ORCiD logo [4]
  1. Pennsylvania State Univ., University Park, PA (United States). Department of Chemical Engineering
  2. Pennsylvania State Univ., University Park, PA (United States). Department of Chemical Engineering; Univ. of California, Berkeley, CA (United States). Department of Chemistry
  3. Pennsylvania State Univ., University Park, PA (United States). Department of Chemical Engineering ; Saint Gobain, Northborough, MA (United States). Surface Conditioning Business Unit
  4. Pennsylvania State Univ., University Park, PA (United States). Department of Chemical Engineering, Department of Civil and Environmental Engineering and Department of Biomedical Engineering
Publication Date:
Research Org.:
Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1429295
Grant/Contract Number:  
FG02-02ER25535
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 7; Journal Issue: 86; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 59 BASIC BIOLOGICAL SCIENCES

Citation Formats

Kowalik, Ma?gorzata, Schantz, Allen B., Naqi, Abdullah, Shen, Yuexiao, Sines, Ian, Maranas, Janna K., and Kumar, Manish. Chemically specific coarse-grained models to investigate the structure of biomimetic membranes. United States: N. p., 2017. Web. doi:10.1039/c7ra10573h.
Kowalik, Ma?gorzata, Schantz, Allen B., Naqi, Abdullah, Shen, Yuexiao, Sines, Ian, Maranas, Janna K., & Kumar, Manish. Chemically specific coarse-grained models to investigate the structure of biomimetic membranes. United States. doi:10.1039/c7ra10573h.
Kowalik, Ma?gorzata, Schantz, Allen B., Naqi, Abdullah, Shen, Yuexiao, Sines, Ian, Maranas, Janna K., and Kumar, Manish. Wed . "Chemically specific coarse-grained models to investigate the structure of biomimetic membranes". United States. doi:10.1039/c7ra10573h. https://www.osti.gov/servlets/purl/1429295.
@article{osti_1429295,
title = {Chemically specific coarse-grained models to investigate the structure of biomimetic membranes},
author = {Kowalik, Ma?gorzata and Schantz, Allen B. and Naqi, Abdullah and Shen, Yuexiao and Sines, Ian and Maranas, Janna K. and Kumar, Manish},
abstractNote = {Biomimetic polymer/protein membranes are promising materials for DNA sequencing, sensors, drug delivery and water purification. These self-assembled structures are made from low molecular weight amphiphilic block copolymers (Nhydrophobic < 40 for a diblock copolymer), including poly(ethylene oxide)–1,2-polybutadiene (EO–1,2-BD) and poly(ethylene oxide)–poly(ethyl ethylene) (EO–EE). To examine these membranes' nanoscale structure, we developed a coarse-grained molecular dynamics (CG MD) model for EO–1,2-BD and assembled a CG MD model for EO–EE using parameters from two published force fields. We observe that the polymers' hydrophobic core blocks are slightly stretched compared to the random coil configuration seen at higher molecular weights. We also observe an increase in the interdigitation of the hydrophobic leaflets with increasing molecular weight (consistent with literature). The hydration level of the EO corona (which may influence protein incorporation) is higher for membranes with a larger area/chain, regardless of whether EE or 1,2-BD forms the hydrophobic block. Our results provide a molecular-scale view of membrane packing and hydrophobicity, two important properties for creating polymer–protein biomimetic membranes.},
doi = {10.1039/c7ra10573h},
journal = {RSC Advances},
number = 86,
volume = 7,
place = {United States},
year = {Wed Nov 29 00:00:00 EST 2017},
month = {Wed Nov 29 00:00:00 EST 2017}
}

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Works referenced in this record:

Continuous base identification for single-molecule nanopore DNA sequencing
journal, February 2009

  • Clarke, James; Wu, Hai-Chen; Jayasinghe, Lakmal
  • Nature Nanotechnology, Vol. 4, Issue 4, p. 265-270
  • DOI: 10.1038/nnano.2009.12