Abstract
The barrier function of the stratum corneum (SC) is intimately related to the structure of the lipid matrix, which is composed of ceramides (Cer), cholesterol (Chol), and free fatty acid (FFA). In this study, the all-atom CHARMM36 (C36) force field is used to simulate bilayers of N-palmitoylsphingosine (Cer16), N-lignoceroylsphingosine (Cer24), Chol, and lignoceric acid (LA) as simple models of the SC. Equimolar mixtures of Cer, Chol, and LA are replicated from experiment for comparison and validation of the C36 force field, and the effects of lipid diversity and temperature are studied. The presence of Chol and LA have effects on nearly all membrane properties including surface area per lipid, area compressibility moduli, chain order, Chol tilt, bilayer thickness, interdigitation, hydrogen bonding, and lipid clustering, while temperature has a more moderate effect. In systems containing Cer16, there is a profound difference in interdigitation between pure Cer and mixed systems, while systems containing Cer24 are relatively unaffected. Increasing temperature has the potential to shift hydrogen bonding pairs rather than uniformly decrease bonding, which can lead to greater Cer-Cer bonding at higher temperatures. Comparison with ...Continue Reading
References
Jan 1, 1990·Archives of Dermatological Research·B MelnikG Plewig
Feb 1, 1989·The Journal of Investigative Dermatology·D C SwartzendruberD T Downing
May 17, 1988·Biochemistry·S H WhiteG I King
Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Mar 15, 2001·Biochimica Et Biophysica Acta·M HöltjeH D Höltje
Aug 29, 2003·Biophysical Journal·Thomas J McIntosh
Oct 14, 2005·Journal of Computational Chemistry·James C PhillipsKlaus Schulten
Jan 18, 2006·The Journal of Chemical Physics·Sagar A Pandit, H Larry Scott
Sep 2, 2006·Biochimica Et Biophysica Acta·Joke A Bouwstra, Maria Ponec
Oct 31, 2006·Biophysical Journal·Sagar A PanditH L Scott
Feb 6, 2007·Biophysical Journal·G S Gooris, J A Bouwstra
May 22, 2007·Biophysical Journal·Rebecca NotmanJamshed Anwar
Jul 14, 2007·Journal of Controlled Release : Official Journal of the Controlled Release Society·Yeu-Chun KimMark R Prausnitz
Sep 13, 2007·PloS One·Sunhwan JoWonpil Im
Mar 21, 2008·Journal of Computational Chemistry·Sunhwan JoWonpil Im
May 16, 2009·Journal of Computational Chemistry·B R BrooksM Karplus
Oct 7, 2009·Biophysical Journal·Chinmay DasPeter D Olmsted
Apr 22, 2010·The Journal of Membrane Biology·Norbert KucerkaJohn F Nagle
May 26, 2010·The Journal of Physical Chemistry. B·Jeffery B KlaudaRichard W Pastor
Mar 16, 2011·Biophysical Journal·D GroenJ A Bouwstra
Apr 30, 2013·PloS One·Sebastian BjörklundDaniel Topgaard
Oct 22, 2013·Physical Review Letters·Chinmay DasPeter D Olmsted
Feb 7, 2014·Journal of Chemical Theory and Computation·Shan GuoClare McCabe
Jun 24, 2014·Biochimica Et Biophysica Acta·Xiaohong ZhuangJeffery B Klauda
Jul 6, 2014·Biophysical Journal·Richard M VenableJeffery B Klauda
Aug 19, 2014·Journal of Computational Chemistry·Emilia L WuWonpil Im
Apr 15, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Sören StahlbergDaniel Huster
Aug 15, 2015·The Journal of Physical Chemistry. B·Rakesh Gupta, Beena Rai
May 14, 2016·Biochimica Et Biophysica Acta·E H MojumdarJ A Bouwstra
Jun 29, 2016·The Journal of Physical Chemistry. B·Adrian Paz RamosMichel Lafleur
Oct 25, 2016·The Journal of Physical Chemistry. B·Christopher T BoughterJeffery B Klauda
Dec 16, 2016·The Journal of Physical Chemistry. B·Rakesh GuptaBeena Rai
Apr 13, 2017·The Journal of Physical Chemistry. B·Eric Wang, Jeffery B Klauda
Oct 12, 2017·The Journal of Physical Chemistry. B·Eric Wang, Jeffery B Klauda
Nov 25, 2017·Biochimica Et Biophysica Acta. Biomembranes·Mark AdamsJeffery B Klauda
Jan 11, 2018·Biophysical Journal·Timothy C MooreClare McCabe
Citations
Jul 13, 2018·Frontiers in Pharmacology·Dharmendra K YadavMi-Hyun Kim
Jun 26, 2020·Journal of Molecular Modeling·Yogesh BadheBeena Rai
Dec 17, 2018·The Journal of Chemical Physics·Jeffery B Klauda
Nov 4, 2020·The Journal of Chemical Physics·Kazutomo KawaguchiHiroshi Noguchi
Nov 11, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Adrian Paz RamosMichel Lafleur
May 29, 2021·The Journal of Physical Chemistry. B·Jeffery B Klauda
Jun 9, 2021·Soft Matter·Andrey A Gurtovenko, Mikko Karttunen
Jun 3, 2021·Membranes·Marine E Bozdaganyan, Philipp S Orekhov
Sep 25, 2019·Journal of the American Chemical Society·Eric Wang, Jeffery B Klauda
Jan 10, 2019·Chemical Reviews·Siewert J MarrinkMark S P Sansom
Feb 21, 2019·Chemical Reviews·Alison N LeonardJeffery B Klauda
Feb 24, 2019·The Journal of Physical Chemistry. B·Eric Wang, Jeffery B Klauda
Nov 30, 2018·The Journal of Physical Chemistry. B·Eric Wang, Jeffery B Klauda
Jun 20, 2020·The Journal of Physical Chemistry. B·Yeonho SongHyonseok Hwang
Dec 29, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Min-Kang HsiehJeffery B Klauda