Molecular simulation study of structural and dynamic properties of mixed DPPC/DPPE bilayers

Biophysical Journal
Sukit Leekumjorn, Amadeu K Sum

Abstract

Molecular dynamics simulations have been used to study structural and dynamic properties of fully hydrated mixed 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine (DPPE) bilayers at 0, 25, 50, 75, and 100 mol % DPPE. Simulations were performed for 50 ns at 350 K and 1 bar for the liquid-crystalline state of the mixtures. Results show that the average area per headgroup reduces from 0.65 +/- 0.01 nm(2) in pure DPPC to 0.52 +/- 0.01 nm(2) in pure DPPE systems. The lipid tails become more ordered with increasing DPPE concentration, resulting in a slight increase in membrane thickness (3.43 +/- 0.01 nm in pure DPPC to 4.00 +/- 0.01 nm in pure DPPE). The calculated area per headgroup and order parameter for pure DPPE deviates significantly from available experimental measurements, suggesting that the force field employed requires further refinement. In-depth analysis of the hydrogen-bond distribution in DPPE molecules shows that the amine groups strongly interact with the phosphate and carbonyl groups through inter/intramolecular hydrogen bonds. This yields a bilayer structure with DPPE headgroups preferentially located near the lipid phosphate and ester oxygens. It is observed t...Continue Reading

References

Jul 12, 1988·Biochemistry·L R De Young, K A Dill
Aug 25, 1982·Biochimica Et Biophysica Acta·A G PetrovA Möps
May 28, 1994·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·J W EssexW G Richards
Sep 6, 1994·Chemistry and Physics of Lipids·M F Brown
Apr 1, 1994·Biophysical Journal·K V Damodaran, K M Merz
Jan 1, 1994·European Biophysics Journal : EBJ·E EgbertsH J Berendsen
Nov 12, 1996·Proceedings of the National Academy of Sciences of the United States of America·K EmotoM Umeda
Dec 16, 1997·Biophysical Chemistry·S Scarlata, S M Gruner
Mar 26, 1998·Biochimica Et Biophysica Acta·D P TielemanH J Berendsen
May 8, 1999·Biophysical Journal·A M Smondyrev, M L Berkowitz
Sep 2, 2000·Biophysical Journal·J Norberg, L Nilsson
Dec 19, 2000·Biochimica Et Biophysica Acta·E Theodoropoulou, D Marsh
Apr 12, 2001·Current Opinion in Structural Biology·D J Tobias
Mar 28, 2002·Biophysical Journal·Sagar A Pandit, Max L Berkowitz
May 25, 2002·European Biophysics Journal : EBJ·José D Faraldo-GómezMark S P Sansom
Jun 11, 2004·Biophysical Journal·Andrey A GurtovenkoIlpo Vattulainen
Sep 21, 2004·Biophysical Journal·Siewert-Jan Marrink, Alan E Mark
Nov 24, 2004·Biophysical Journal·Krzysztof MurzynMarta Pasenkiewicz-Gierula
Jul 23, 2005·The Journal of Chemical Physics·Frank SuitsScott E Feller
Jul 23, 2005·The Journal of Chemical Physics·Michael C PitmanScott E Feller
Aug 2, 2005·Biophysical Journal·Qiang Shi, Gregory A Voth
Jan 7, 2005·Physical Chemistry Chemical Physics : PCCP·Martina DyckMathias Lösche

❮ Previous
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Citations

Oct 1, 2013·European Biophysics Journal : EBJ·Irene Wood, Mónica Pickholz
Jun 30, 2010·The Journal of Physical Chemistry. B·Patrick S Redmill, Clare McCabe
Oct 18, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Sutapa Mondal Roy, Munna Sarkar
Jul 19, 2012·Journal of Biomolecular Structure & Dynamics·Darya V PyrkovaRoman G Efremov
Dec 24, 2011·PloS One·Mario Orsi, Jonathan W Essex
Nov 10, 2009·The Journal of Chemical Physics·Chenyue Xing, Roland Faller
Jan 22, 2008·The Journal of Chemical Physics·Joel D RevaleeP B Sunil Kumar
May 20, 2009·The Journal of Chemical Physics·Anna C V Johansson, Erik Lindahl
Mar 15, 2012·Advanced Drug Delivery Reviews·Rebecca Notman, Jamshed Anwar
Jul 10, 2008·Physical Chemistry Chemical Physics : PCCP·Peter Westh
Mar 13, 2009·Physical Chemistry Chemical Physics : PCCP·H Jelger Risselada, Siewert J Marrink
Oct 5, 2010·Physical Chemistry Chemical Physics : PCCP·João A S AlmeidaAlberto A C C Pais
Jul 2, 2011·Physical Chemistry Chemical Physics : PCCP·João A S AlmeidaAlberto A C C Pais
Feb 7, 2016·Biochimica Et Biophysica Acta·David PogerAlan E Mark
Jan 31, 2016·Biochimica Et Biophysica Acta·Marta Pasenkiewicz-GierulaKrzysztof Murzyn
Apr 1, 2008·Biochimie·Wei ZhaoMikko Karttunen
Jul 18, 2006·Biochimica Et Biophysica Acta·Sukit Leekumjorn, Amadeu K Sum
Nov 19, 2008·Biochimica Et Biophysica Acta·Justine TaylorGraeme W Watson
Jul 27, 2010·Biophysical Journal·Corina CiobanasuUlrich Kubitscheck
Mar 3, 2009·Biochimica Et Biophysica Acta·A M BouchetE A Disalvo
Dec 19, 2006·Biochimica Et Biophysica Acta·Sukit Leekumjorn, Amadeu K Sum
Jan 1, 2014·Biochimica Et Biophysica Acta·Jun Yu XieMikko Karttunen
Mar 27, 2010·Biophysical Journal·Dmitry LupyanRoman Osman
Jan 29, 2013·Chemistry & Biology·Marcella LangerDieter Langosch
Oct 7, 2008·Biochimica Et Biophysica Acta·E A DisalvoG J Gordillo
Sep 8, 2010·Biophysical Journal·Sivaramakrishnan RamaduraiBert Poolman
Sep 5, 2006·Biophysical Journal·Kalani J SeuJennifer S Hovis
Aug 26, 2016·Biophysical Journal·Remco HartkampClare McCabe
Jan 22, 2013·The Journal of Physical Chemistry. B·Riya J MuckomAmadeu K Sum
Sep 6, 2012·The Journal of Physical Chemistry. B·Zak E HughesRicardo L Mancera
Jun 28, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Ariane PeyretSebastien Lecommandoux
Jul 28, 2015·Physical Chemistry Chemical Physics : PCCP·Helmut I Padilla-ChavarríaAndre S Pimentel
May 20, 2015·Physical Chemistry Chemical Physics : PCCP·S Vierros, M Sammalkorpi
Jun 1, 2013·International Journal of Molecular Sciences·Nicolas DonyLaurence Lins

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