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

Journal Article · · RSC Advances
DOI: https://doi.org/10.1039/c7ra10573h · OSTI ID:1410586
 [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

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.

Research Organization:
Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
FG02-02ER25535
OSTI ID:
1410586
Alternate ID(s):
OSTI ID: 1429295
Journal Information:
RSC Advances, Vol. 7, Issue 86; ISSN 2046-2069
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

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Cited By (1)

Parameterization and atomistic simulations of biomimetic membranes journal January 2018

Figures / Tables (14)