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Title: Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United Atom Force Field.

To study the interaction between poloxamer molecules and lipid bilayers using molecular dynamics simulation technique with the united atom resolution, we augmented the GROMOS force field to include poloxamers. We validated the force field by calculating the radii of gyration of two poloxamers, P85 and P188, solvated in water and by considering the poloxamer density distributions at the air/water interface. The emphasis of our simulations was on the study of the interaction between poloxamers and lipid bilayer. At the water/lipid bilayer interface, we observed that both poloxamers studied, P85 and P188, behaved like surfactants: the hydrophilic blocks of poloxamers became adsorbed at the polar interface, while their hydrophobic block penetrated the interface into the aliphatic tail region of the lipid bilayer. We also observed that when P85 and P188 poloxamers interacted with damaged membranes that contained pores, the hydrophobic blocks of copolymers penetrated into the membrane in the vicinity of the pore and compressed the membrane. Lastly, due to this compression, water molecules were evacuated from the pore.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [3]
  1. Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Biochemistry and Biophysics
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry
Publication Date:
Report Number(s):
LLNL-JRNL-716418
Journal ID: ISSN 1520-6106
Grant/Contract Number:
AC52-07NA27344; N00014-14-1-0241
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 120; Journal Issue: 33; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 97 MATHEMATICS AND COMPUTING; poloxamers; pluronics; force-field; P188, P85; triblock copolymers
OSTI Identifier:
1341994

Goliaei, Ardeshir, Lau, Edmond Y., Adhikari, Upendra, Schwegler, Eric, and Berkowitz, Max L.. Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United Atom Force Field.. United States: N. p., Web. doi:10.1021/acs.jpcb.6b03030.
Goliaei, Ardeshir, Lau, Edmond Y., Adhikari, Upendra, Schwegler, Eric, & Berkowitz, Max L.. Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United Atom Force Field.. United States. doi:10.1021/acs.jpcb.6b03030.
Goliaei, Ardeshir, Lau, Edmond Y., Adhikari, Upendra, Schwegler, Eric, and Berkowitz, Max L.. 2016. "Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United Atom Force Field.". United States. doi:10.1021/acs.jpcb.6b03030. https://www.osti.gov/servlets/purl/1341994.
@article{osti_1341994,
title = {Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United Atom Force Field.},
author = {Goliaei, Ardeshir and Lau, Edmond Y. and Adhikari, Upendra and Schwegler, Eric and Berkowitz, Max L.},
abstractNote = {To study the interaction between poloxamer molecules and lipid bilayers using molecular dynamics simulation technique with the united atom resolution, we augmented the GROMOS force field to include poloxamers. We validated the force field by calculating the radii of gyration of two poloxamers, P85 and P188, solvated in water and by considering the poloxamer density distributions at the air/water interface. The emphasis of our simulations was on the study of the interaction between poloxamers and lipid bilayer. At the water/lipid bilayer interface, we observed that both poloxamers studied, P85 and P188, behaved like surfactants: the hydrophilic blocks of poloxamers became adsorbed at the polar interface, while their hydrophobic block penetrated the interface into the aliphatic tail region of the lipid bilayer. We also observed that when P85 and P188 poloxamers interacted with damaged membranes that contained pores, the hydrophobic blocks of copolymers penetrated into the membrane in the vicinity of the pore and compressed the membrane. Lastly, due to this compression, water molecules were evacuated from the pore.},
doi = {10.1021/acs.jpcb.6b03030},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 33,
volume = 120,
place = {United States},
year = {2016},
month = {5}
}