skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1341994
Report Number(s):
LLNL-JRNL-716418
Journal ID: ISSN 1520-6106
Grant/Contract Number:  
AC52-07NA27344; N00014-14-1-0241
Resource 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
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 97 MATHEMATICS AND COMPUTING; poloxamers; pluronics; force-field; P188, P85; triblock copolymers

Citation Formats

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., 2016. Web. https://doi.org/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. https://doi.org/10.1021/acs.jpcb.6b03030
Goliaei, Ardeshir, Lau, Edmond Y., Adhikari, Upendra, Schwegler, Eric, and Berkowitz, Max L. Fri . "Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United Atom Force Field.". United States. https://doi.org/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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Poly(ethylene oxide)poly(propylene oxide)poly(ethylene oxide) block copolymer surfactants in aqueous solutions and at interfaces: thermodynamics, structure, dynamics, and modeling
journal, March 1995

  • Alexandridis, Paschalis; Alan Hatton, T.
  • Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 96, Issue 1-2
  • DOI: 10.1016/0927-7757(94)03028-X

Self-aggregation and phase behavior of poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) block copolymers in aqueous solution
journal, January 1995

  • Almgren, M.; Brown, W.; Hvidt, S.
  • Colloid & Polymer Science, Vol. 273, Issue 1
  • DOI: 10.1007/BF00655668

Interaction of ABA Block Copolymers with Ionic Surfactants: Influence on Micellization and Gelation
journal, March 1995

  • Hecht, E.; Mortensen, K.; Gradzielski, M.
  • The Journal of Physical Chemistry, Vol. 99, Issue 13
  • DOI: 10.1021/j100013a068

Biodegradable block copolymers as injectable drug-delivery systems
journal, August 1997

  • Jeong, Byeongmoon; Bae, You Han; Lee, Doo Sung
  • Nature, Vol. 388, Issue 6645
  • DOI: 10.1038/42218

Poloxamers and poloxamines in nanoparticle engineering and experimental medicine
journal, October 2000


Interaction of poloxamer block copolymers with cosolvents and surfactants
journal, July 2001

  • Ivanova, Rouja; Alexandridis, Paschalis; Lindman, Björn
  • Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 183-185
  • DOI: 10.1016/S0927-7757(01)00538-6

Comparative Study of Poloxamer Insertion into Lipid Monolayers
journal, March 2003

  • Maskarinec, Stacey A.; Lee, Ka Yee C.
  • Langmuir, Vol. 19, Issue 5
  • DOI: 10.1021/la026175z

Effects of block copolymer’s architecture on its association with lipid membranes: Experiments and simulations
journal, September 2007

  • Frey, Shelli L.; Zhang, Dongsheng; Carignano, Marcelo A.
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2768947

Effects of bilayer phases on phospholipid-poloxamer interactions
journal, January 2009

  • Wu, Guohui; Khant, Htet A.; Chiu, Wah
  • Soft Matter, Vol. 5, Issue 7
  • DOI: 10.1039/b813354a

Interaction of Poloxamers with Liposomes: An Isothermal Titration Calorimetry Study
journal, October 2009

  • Wu, Guohui; Lee, Ka Yee C.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 47
  • DOI: 10.1021/jp906331m

Effects of Poloxamer 188 on Phospholipid Monolayer Morphology: An Atomic Force Microscopy Study
journal, January 2009


PEO-PPO Block Copolymers for Passive Micellar Targeting and Overcoming Multidrug Resistance in Cancer Therapy
journal, July 2011


A comprehensive study in triblock copolymer membrane interaction
journal, April 2011


Perspectives on: PEO-PPO-PEO Triblock Copolymers and their Biomedical Applications
journal, March 2006

  • Fusco, S.; Borzacchiello, A.; Netti, P. A.
  • Journal of Bioactive and Compatible Polymers, Vol. 21, Issue 2
  • DOI: 10.1177/0883911506063207

Understanding the Interaction of Block Copolymers with DMPC Lipid Bilayer Using Coarse-Grained Molecular Dynamics Simulations
journal, November 2012

  • Hezaveh, Samira; Samanta, Susruta; De Nicola, Antonio
  • The Journal of Physical Chemistry B, Vol. 116, Issue 49
  • DOI: 10.1021/jp306565e

Relationship between the Affinity of PEO-PPO-PEO Block Copolymers for Biological Membranes and Their Cellular Effects
journal, March 2012

  • Redhead, Martin; Mantovani, Giuseppe; Nawaz, Selina
  • Pharmaceutical Research, Vol. 29, Issue 7
  • DOI: 10.1007/s11095-012-0716-6

Pluronics and MDR Reversal: An Update
journal, July 2014

  • Alakhova, Daria Y.; Kabanov, Alexander V.
  • Molecular Pharmaceutics, Vol. 11, Issue 8
  • DOI: 10.1021/mp500298q

Mechanism of polymeric nanoparticle-based drug transport across the blood-brain barrier (BBB)
journal, June 2012


A simple way to enhance Doxil® therapy: Drug release from liposomes at the tumor site by amphiphilic block copolymer
journal, May 2013


Surfactant-induced sealing of electropermeabilized skeletal muscle membranes in vivo.
journal, May 1992

  • Lee, R. C.; River, L. P.; Pan, F. S.
  • Proceedings of the National Academy of Sciences, Vol. 89, Issue 10
  • DOI: 10.1073/pnas.89.10.4524

Molecular dynamics simulations of biomolecules
journal, September 2002

  • Karplus, Martin; McCammon, J. Andrew
  • Nature Structural Biology, Vol. 9, Issue 9
  • DOI: 10.1038/nsb0902-646

Molecular Dynamics:  Survey of Methods for Simulating the Activity of Proteins
journal, May 2006

  • Adcock, Stewart A.; McCammon, J. Andrew
  • Chemical Reviews, Vol. 106, Issue 5
  • DOI: 10.1021/cr040426m

Molecular dynamics simulations and drug discovery
journal, October 2011


Coarse-Graining Poly(ethylene oxide)–Poly(propylene oxide)–Poly(ethylene oxide) (PEO–PPO–PEO) Block Copolymers Using the MARTINI Force Field
journal, January 2014

  • Nawaz, Selina; Carbone, Paola
  • The Journal of Physical Chemistry B, Vol. 118, Issue 6
  • DOI: 10.1021/jp4092249

Properties of Poloxamer Molecules and Poloxamer Micelles Dissolved in Water and Next to Lipid Bilayers: Results from Computer Simulations
journal, January 2016

  • Adhikari, Upendra; Goliaei, Ardeshir; Tsereteli, Levan
  • The Journal of Physical Chemistry B, Vol. 120, Issue 26
  • DOI: 10.1021/acs.jpcb.5b11448

Modeling the effect of nano-sized polymer particles on the properties of lipid membranes
journal, November 2014


Theoretical Study of Binding and Permeation of Ether-Based Polymers through Interfaces
journal, November 2013

  • Samanta, Susruta; Hezaveh, Samira; Roccatano, Danilo
  • The Journal of Physical Chemistry B, Vol. 117, Issue 47
  • DOI: 10.1021/jp4028832

Recent progress in adaptive multiscale molecular dynamics simulations of soft matter
journal, January 2010

  • Nielsen, Steven O.; Bulo, Rosa E.; Moore, Preston B.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 39
  • DOI: 10.1039/c004111d

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
journal, May 2008


The measurement and mechanism of lipid peroxidation in biological systems
journal, April 1990


Force-field dependence of the conformational properties of α,ω-dimethoxypolyethylene glycol
journal, July 2009

  • Winger, Moritz; de Vries, Alex H.; van Gunsteren, Wilfred F.
  • Molecular Physics, Vol. 107, Issue 13
  • DOI: 10.1080/00268970902794826

A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
journal, January 2004

  • Oostenbrink, Chris; Villa, Alessandra; Mark, Alan E.
  • Journal of Computational Chemistry, Vol. 25, Issue 13
  • DOI: 10.1002/jcc.20090

Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H 2 O, NH 3 , N 2 , O 2 , F 2 , CO, and CO 2 with HF, H 2 O, and NH 3
journal, May 1986

  • Reed, Alan E.; Weinhold, Frank; Curtiss, Larry A.
  • The Journal of Chemical Physics, Vol. 84, Issue 10
  • DOI: 10.1063/1.449928

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
journal, February 2008

  • Hess, Berk; Kutzner, Carsten; van der Spoel, David
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 3
  • DOI: 10.1021/ct700301q

GROMACS: Fast, flexible, and free
journal, January 2005

  • Van Der Spoel, David; Lindahl, Erik; Hess, Berk
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20291

GROMACS 3.0: a package for molecular simulation and trajectory analysis
journal, August 2001

  • Lindahl, Erik; Hess, Berk; van der Spoel, David
  • Journal of Molecular Modeling, Vol. 7, Issue 8
  • DOI: 10.1007/s008940100045

GROMACS: A message-passing parallel molecular dynamics implementation
journal, September 1995

  • Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R.
  • Computer Physics Communications, Vol. 91, Issue 1-3
  • DOI: 10.1016/0010-4655(95)00042-E

A new force field for simulating phosphatidylcholine bilayers
journal, October 2009

  • Poger, David; Van Gunsteren, Wilfred F.; Mark, Alan E.
  • Journal of Computational Chemistry, Vol. 31, Issue 6
  • DOI: 10.1002/jcc.21396

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993

  • Darden, Tom; York, Darrin; Pedersen, Lee
  • The Journal of Chemical Physics, Vol. 98, Issue 12
  • DOI: 10.1063/1.464397

A smooth particle mesh Ewald method
journal, November 1995

  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Constant pressure molecular dynamics for molecular systems
journal, December 1983


Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981

  • Parrinello, M.; Rahman, A.
  • Journal of Applied Physics, Vol. 52, Issue 12
  • DOI: 10.1063/1.328693

VMD: Visual molecular dynamics
journal, February 1996


Improved Parameters for the Martini Coarse-Grained Protein Force Field
journal, November 2012

  • de Jong, Djurre H.; Singh, Gurpreet; Bennett, W. F. Drew
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300646g

Polarizable Water Model for the Coarse-Grained MARTINI Force Field
journal, June 2010


Canonical sampling through velocity rescaling
journal, January 2007

  • Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 126, Issue 1
  • DOI: 10.1063/1.2408420

Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models
journal, January 2014

  • Wassenaar, Tsjerk A.; Pluhackova, Kristyna; Böckmann, Rainer A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 2
  • DOI: 10.1021/ct400617g

Computational Lipidomics with insane : A Versatile Tool for Generating Custom Membranes for Molecular Simulations
journal, April 2015

  • Wassenaar, Tsjerk A.; Ingólfsson, Helgi I.; Böckmann, Rainer A.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 5
  • DOI: 10.1021/acs.jctc.5b00209

The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations
journal, July 2007

  • Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge
  • The Journal of Physical Chemistry B, Vol. 111, Issue 27
  • DOI: 10.1021/jp071097f

PLUMED 2: New feathers for an old bird
journal, February 2014

  • Tribello, Gareth A.; Bonomi, Massimiliano; Branduardi, Davide
  • Computer Physics Communications, Vol. 185, Issue 2
  • DOI: 10.1016/j.cpc.2013.09.018

SANS from Pluronic P85 in d-water
journal, December 2010


Small-angle neutron scattering study of Pluronic F68 tri-block copolymer solutions
journal, December 1997


Triblock Copolymer as an Effective Membrane-Sealing Material
journal, July 2006

  • Wu, Guohui; Frey, Shelli L.; Maskarinec, Stacey A.
  • MRS Bulletin, Vol. 31, Issue 7
  • DOI: 10.1557/mrs2006.138

Membrane Sealing by Polymers
journal, December 2005


Poloxamer 188 (P188) as a Membrane Resealing Reagent in Biomedical Applications
journal, November 2012


    Works referencing / citing this record:

    Amphiphilic block copolymers in drug delivery: advances in formulation structure and performance
    journal, October 2018