Phase behavior of a phospholipid/fatty acid/water mixture studied in atomic detail

Knecht, V., Mark, A. E. and Marrink, S. J. (2006) Phase behavior of a phospholipid/fatty acid/water mixture studied in atomic detail. Journal of The American Chemical Society, 128 6: 2030-2034. doi:10.1021/ja056619a


Author Knecht, V.
Mark, A. E.
Marrink, S. J.
Title Phase behavior of a phospholipid/fatty acid/water mixture studied in atomic detail
Journal name Journal of The American Chemical Society   Check publisher's open access policy
ISSN 0002-7863
Publication date 2006-01-01
Sub-type Article (original research)
DOI 10.1021/ja056619a
Volume 128
Issue 6
Start page 2030
End page 2034
Total pages 5
Place of publication Washington
Publisher Amer Chemical Soc
Collection year 2006
Language eng
Subject C1
250199 Physical Chemistry not elsewhere classified
780102 Physical sciences
Abstract Molecular dynamics simulations have been used to study the phase behavior of a dipalmitoylphosphatidylcholine (DPPC)/palmitic acid (PA)/water 1:2:20 mixture in atomic detail. Starting from a random solution of DPPC and PA in water, the system adopts either a gel phase at temperatures below similar to 330 K or an inverted hexagonal phase above similar to 330 K in good agreement with experiment. It has also been possible to observe the direct transformation from a gel to an inverted hexagonal phase at elevated temperature (similar to 390 K). During this transformation, a metastable fluid lamellar intermediate is observed. Interlamellar connections or stalks form spontaneously on a nanosecond time scale and subsequently elongate, leading to the formation of an inverted hexagonal phase. This work opens the possibility of studying in detail how the formation of nonlamellar phases is affected by lipid composition and (fusion) peptides and, thus, is an important step toward understanding related biological processes, such as membrane fusion.
Keyword Chemistry, Multidisciplinary
Molecular-dynamics Simulations
Membrane-fusion
Biomembrane Fusion
Stalk Mechanism
Bilayer
Model
Temperature
Transitions
Hydration
Vesicles
Q-Index Code C1

 
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Created: Wed, 15 Aug 2007, 19:04:55 EST