Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition

Shamaprasad, Parashara; Moore, Timothy C.; Xia, Donna; Iacovella, Christopher R.; Bunge, Annette L.; MCabe, Clare

doi:10.1021/acs.langmuir.2c00471

Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition

Journal Article · 07 June 2022 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.2c00471· OSTI ID:1981942

^[1]; Moore, Timothy C. ^[1]; Xia, Donna ^[1]; ^[1]; ^[2]; ^[3]

Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States; Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37235-1604, United States
Department of Chemical and Biological Engineering, Colorado School of Mines, Golden, Colorado 80401, United States
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States; Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37235-1604, United States; Department of Chemistry, Vanderbilt University, Nashville, Tennessee 37235-1604, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981942

Journal Information:: Langmuir, Vol. 38, Issue 24; ISSN 0743-7463

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (81)

Ceramide composition of the psoriatic scale Motta, Stefania; Monti, Marcello; Sesana, Silvia Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease, Vol. 1182, Issue 2 https://doi.org/10.1016/0925-4439(93)90135-N	journal	September 1993
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS Kawana, Momoko; Miyamoto, Masatoshi; Ohno, Yusuke Journal of Lipid Research, Vol. 61, Issue 6 https://doi.org/10.1194/jlr.RA120000671	journal	June 2020
The importance of free fatty acid chain length for the skin barrier function in atopic eczema patients van Smeden, Jeroen; Janssens, Michelle; Kaye, Edward C. J. Experimental Dermatology, Vol. 23, Issue 1 https://doi.org/10.1111/exd.12293	journal	December 2013
Combined LC/MS-platform for analysis of all major stratum corneum lipids, and the profiling of skin substitutes van Smeden, Jeroen; Boiten, Walter A.; Hankemeier, Thomas Biochimica et Biophysica Acta (BBA) - Molecular and Cell Biology of Lipids, Vol. 1841, Issue 1 https://doi.org/10.1016/j.bbalip.2013.10.002	journal	January 2014
The important role of stratum corneum lipids for the cutaneous barrier function van Smeden, J.; Janssens, M.; Gooris, G. S. Biochimica et Biophysica Acta (BBA) - Molecular and Cell Biology of Lipids, Vol. 1841, Issue 3 https://doi.org/10.1016/j.bbalip.2013.11.006	journal	March 2014
Structural Investigations of Human Stratum Corneum by Small-Angle X-Ray Scattering Bouwstra, Joke A.; Gooris, Gert S.; van der Spek, Joop A. Journal of Investigative Dermatology, Vol. 97, Issue 6 https://doi.org/10.1111/1523-1747.ep12492217	journal	December 1991
Lipid organization in pig stratum corneum. Bouwstra, J. A.; Gooris, G. S.; Bras, W. Journal of Lipid Research, Vol. 36, Issue 4 https://doi.org/10.1016/S0022-2275(20)40054-9	journal	April 1995
Altered expression of epidermal lipid bio-synthesis enzymes in atopic dermatitis skin is accompanied by changes in stratum corneum lipid composition Danso, Mogbekeloluwa; Boiten, Walter; van Drongelen, Vincent Journal of Dermatological Science, Vol. 88, Issue 1 https://doi.org/10.1016/j.jdermsci.2017.05.005	journal	October 2017
Skin of atopic dermatitis patients shows disturbed β-glucocerebrosidase and acid sphingomyelinase activity that relates to changes in stratum corneum lipid composition Boer, Daphne E. C.; van Smeden, Jeroen; Al-Khakany, Hanin Biochimica et Biophysica Acta (BBA) - Molecular and Cell Biology of Lipids, Vol. 1865, Issue 6 https://doi.org/10.1016/j.bbalip.2020.158673	journal	June 2020
Ceramides in Skin Health and Disease: An Update Uchida, Yoshikazu; Park, Kyungho American Journal of Clinical Dermatology, Vol. 22, Issue 6 https://doi.org/10.1007/s40257-021-00619-2	journal	July 2021
New insights into the structure and hydration of a stratum corneum lipid model membrane by neutron diffraction Kiselev, M. A.; Ryabova, N. Y.; Balagurov, A. M. European Biophysics Journal, Vol. 34, Issue 8 https://doi.org/10.1007/s00249-005-0488-6	journal	July 2005
Fatty acid interdigitation in stratum corneum model membranes: a neutron diffraction study Ruettinger, A.; Kiselev, M. A.; Hauss, Th. European Biophysics Journal, Vol. 37, Issue 6 https://doi.org/10.1007/s00249-008-0258-3	journal	January 2008
Basic Nanostructure of Stratum Corneum Lipid Matrices Based on Ceramides [EOS] and [AP]: A Neutron Diffraction Study Schröter, Annett; Kessner, Doreen; Kiselev, Mikhail A. Biophysical Journal, Vol. 97, Issue 4 https://doi.org/10.1016/j.bpj.2009.05.041	journal	August 2009
Novel lipid mixtures based on synthetic ceramides reproduce the unique stratum corneum lipid organization de Jager, Miranda W.; Gooris, Gert S.; Dolbnya, Igor P. Journal of Lipid Research, Vol. 45, Issue 5 https://doi.org/10.1194/jlr.M300484-JLR200	journal	May 2004
Preparation and characterization of a stratum corneum substitute for in vitro percutaneous penetration studies de Jager, Miranda; Groenink, Wouter; van der Spek, Joop Biochimica et Biophysica Acta (BBA) - Biomembranes, Vol. 1758, Issue 5 https://doi.org/10.1016/j.bbamem.2006.04.001	journal	May 2006
The long periodicity phase (LPP) controversy part I: The influence of a natural-like ratio of the CER[EOS] analogue [EOS]-br in a CER[NP]/[AP] based stratum corneum modelling system: A neutron diffraction study Schmitt, Thomas; Lange, Stefan; Sonnenberger, Stefan Biochimica et Biophysica Acta (BBA) - Biomembranes, Vol. 1861, Issue 1 https://doi.org/10.1016/j.bbamem.2018.06.008	journal	January 2019
Disposition of Ceramide in Model Lipid Membranes Determined by Neutron Diffraction Groen, D.; Gooris, G. S.; Barlow, D. J. Biophysical Journal, Vol. 100, Issue 6 https://doi.org/10.1016/j.bpj.2011.02.001	journal	March 2011
Phase behavior of skin lipid mixtures: the effect of cholesterol on lipid organization Mojumdar, E. H.; Gooris, G. S.; Bouwstra, J. A. Soft Matter, Vol. 11, Issue 21 https://doi.org/10.1039/C4SM02786H	journal	January 2015
Localization of Cholesterol and Fatty Acid in a Model Lipid Membrane: A Neutron Diffraction Approach Mojumdar, E. H.; Groen, D.; Gooris, G. S. Biophysical Journal, Vol. 105, Issue 4 https://doi.org/10.1016/j.bpj.2013.07.003	journal	August 2013
Different Phase Behavior and Packing of Ceramides with Long (C16) and Very Long (C24) Acyls in Model Membranes: Infrared Spectroscopy Using Deuterated Lipids Školová, Barbora; Hudská, Klára; Pullmannová, Petra The Journal of Physical Chemistry B, Vol. 118, Issue 35 https://doi.org/10.1021/jp506407r	journal	August 2014
The Sphingosine and Acyl Chains of Ceramide [NS] Show Very Different Structure and Dynamics That Challenge Our Understanding of the Skin Barrier Engberg, Oskar; Kováčik, Andrej; Pullmannová, Petra Angewandte Chemie International Edition, Vol. 59, Issue 40 https://doi.org/10.1002/anie.202003375	journal	August 2020
Ceramides in the Skin Lipid Membranes: Length Matters Školová, Barbora; Janůšová, Barbora; Zbytovská, Jarmila Langmuir, Vol. 29, Issue 50 https://doi.org/10.1021/la4037474	journal	December 2013
Simulation Studies of Stratum Corneum Lipid Mixtures Das, Chinmay; Noro, Massimo G.; Olmsted, Peter D. Biophysical Journal, Vol. 97, Issue 7 https://doi.org/10.1016/j.bpj.2009.06.054	journal	October 2009
Molecular Dynamics Simulation Study of Skin Lipids: Effects of the Molar Ratio of Individual Components over a Wide Temperature Range Gupta, Rakesh; Rai, Beena The Journal of Physical Chemistry B, Vol. 119, Issue 35 https://doi.org/10.1021/acs.jpcb.5b02093	journal	August 2015
Impact of the ceramide subspecies on the nanostructure of stratum corneum lipids using neutron scattering and molecular dynamics simulations. Part I: impact of CER[NS] Schmitt, Thomas; Gupta, Rakesh; Lange, Stefan Chemistry and Physics of Lipids, Vol. 214 https://doi.org/10.1016/j.chemphyslip.2018.05.006	journal	August 2018
Effect of Ceramide Tail Length on the Structure of Model Stratum Corneum Lipid Bilayers Moore, Timothy C.; Hartkamp, Remco; Iacovella, Christopher R. Biophysical Journal, Vol. 114, Issue 1 https://doi.org/10.1016/j.bpj.2017.10.031	journal	January 2018
Permeation pathways through lateral domains in model membranes of skin lipids Del Regno, Annalaura; Notman, Rebecca Physical Chemistry Chemical Physics, Vol. 20, Issue 4 https://doi.org/10.1039/C7CP03258G	journal	January 2018
Molecular Simulation of the DPPE Lipid Bilayer Gel Phase: Coupling between Molecular Packing Order and Tail Tilt Angle Uppulury, Karthik; Coppock, Patrick S.; Kindt, James T. The Journal of Physical Chemistry B, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpcb.5b05720	journal	July 2015
Coarse-Grain Simulations of Skin Ceramide NS with Newly Derived Parameters Clarify Structure of Melted Phase Sovová, Žofie; Berka, Karel; Otyepka, Michal The Journal of Physical Chemistry B, Vol. 119, Issue 10 https://doi.org/10.1021/jp5092366	journal	February 2015
Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP] Badhe, Yogesh; Gupta, Rakesh; Rai, Beena Journal of Molecular Modeling, Vol. 26, Issue 7 https://doi.org/10.1007/s00894-020-04435-z	journal	June 2020
Coexistence of Lipid Phases Stabilizes Interstitial Water in the Outer Layer of Mammalian Skin MacDermaid, Christopher M.; Hall, Kyle Wm.; DeVane, Russell H. Biophysical Journal, Vol. 118, Issue 7 https://doi.org/10.1016/j.bpj.2020.01.044	journal	April 2020
Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective Moore, Timothy C.; Iacovella, Christopher R.; Leonhard, Anne C. Biochemical and Biophysical Research Communications, Vol. 498, Issue 2 https://doi.org/10.1016/j.bbrc.2017.09.040	journal	March 2018
Rapid flip-flop motions of diacylglycerol and ceramide in phospholipid bilayers Ogushi, Fumiko; Ishitsuka, Reiko; Kobayashi, Toshihide Chemical Physics Letters, Vol. 522 https://doi.org/10.1016/j.cplett.2011.11.057	journal	January 2012
Martini Force Field Parameters for Glycolipids López, César A.; Sovova, Zofie; van Eerden, Floris J. Journal of Chemical Theory and Computation, Vol. 9, Issue 3 https://doi.org/10.1021/ct3009655	journal	February 2013
Computational Lipidomics with insane : A Versatile Tool for Generating Custom Membranes for Molecular Simulations Wassenaar, Tsjerk A.; Ingólfsson, Helgi I.; Böckmann, Rainer A. Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/acs.jctc.5b00209	journal	April 2015
Phase Diagram of a Stratum Corneum Lipid Mixture Podewitz, Maren; Wang, Yin; Gkeka, Paraskevi The Journal of Physical Chemistry B, Vol. 122, Issue 46 https://doi.org/10.1021/acs.jpcb.8b07200	journal	October 2018
Stratum corneum lipid matrix with unusual packing: A molecular dynamics study Antunes, Egipto; Cavaco-Paulo, Artur Colloids and Surfaces B: Biointerfaces, Vol. 190 https://doi.org/10.1016/j.colsurfb.2020.110928	journal	June 2020
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge The Journal of Physical Chemistry B, Vol. 111, Issue 27 https://doi.org/10.1021/jp071097f	journal	July 2007
Parameters for Martini sterols and hopanoids based on a virtual-site description Melo, M. N.; Ingólfsson, H. I.; Marrink, S. J. The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4937783	journal	December 2015
A simulation study of the self-assembly of coarse-grained skin lipids Hadley, K. R.; McCabe, C. Soft Matter, Vol. 8, Issue 17 https://doi.org/10.1039/c2sm07204a	journal	January 2012
A Structurally Relevant Coarse-Grained Model for Cholesterol Hadley, K. R.; McCabe, C. Biophysical Journal, Vol. 99, Issue 9 https://doi.org/10.1016/j.bpj.2010.08.044	journal	November 2010
A coarse-grained model for amorphous and crystalline fatty acids Hadley, K. R.; McCabe, C. The Journal of Chemical Physics, Vol. 132, Issue 13 https://doi.org/10.1063/1.3360146	journal	April 2010
A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS Moore, Timothy C.; Iacovella, Christopher R.; Hartkamp, Remco The Journal of Physical Chemistry B, Vol. 120, Issue 37 https://doi.org/10.1021/acs.jpcb.6b08046	journal	August 2016
Simulations of Pure Ceramide and Ternary Lipid Mixtures as Simple Interior Stratum Corneum Models Wang, Eric; Klauda, Jeffery B. The Journal of Physical Chemistry B, Vol. 122, Issue 10 https://doi.org/10.1021/acs.jpcb.8b00348	journal	February 2018
Molecular simulations of self-assembled ceramide bilayers: comparison of structural and barrier properties Karozis, Stelios N.; Mavroudakis, Evangelos I.; Charalambopoulou, Georgia Ch. Molecular Simulation, Vol. 46, Issue 4 https://doi.org/10.1080/08927022.2019.1703975	journal	January 2020
On the Investigation of Coarse-Grained Models for Water: Balancing Computational Efficiency and the Retention of Structural Properties Hadley, Kevin R.; McCabe, Clare The Journal of Physical Chemistry B, Vol. 114, Issue 13 https://doi.org/10.1021/jp911894a	journal	March 2010
Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion Moore, Timothy C.; Iacovella, Christopher R.; McCabe, Clare The Journal of Chemical Physics, Vol. 140, Issue 22 https://doi.org/10.1063/1.4880555	journal	June 2014
Deriving effective mesoscale potentials from atomistic simulations: Mesoscale Potentials from Atomistic Simulations Reith, Dirk; Pütz, Mathias; Müller-Plathe, Florian Journal of Computational Chemistry, Vol. 24, Issue 13 https://doi.org/10.1002/jcc.10307	journal	August 2003
Long and very long lamellar phases in model stratum corneum lipid membranes Pullmannová, Petra; Ermakova, Elena; Kováčik, Andrej Journal of Lipid Research, Vol. 60, Issue 5 https://doi.org/10.1194/jlr.M090977	journal	May 2019
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types Klauda, Jeffery B.; Venable, Richard M.; Freites, J. Alfredo The Journal of Physical Chemistry B, Vol. 114, Issue 23 https://doi.org/10.1021/jp101759q	journal	June 2010
Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry Guo, Shan; Moore, Timothy C.; Iacovella, Christopher R. Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400431e	journal	October 2013
A molecular mechanics force field for biologically important sterols Cournia, Zoe; Smith, Jeremy C.; Ullmann, G. Matthias Journal of Computational Chemistry, Vol. 26, Issue 13 https://doi.org/10.1002/jcc.20277	journal	October 2005
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers Abraham, Mark James; Murtola, Teemu; Schulz, Roland SoftwareX, Vol. 1-2 https://doi.org/10.1016/j.softx.2015.06.001	journal	September 2015
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Strong scaling of general-purpose molecular dynamics simulations on GPUs Glaser, Jens; Nguyen, Trung Dac; Anderson, Joshua A. Computer Physics Communications, Vol. 192 https://doi.org/10.1016/j.cpc.2015.02.028	journal	July 2015
Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE) Thompson, Matthew W.; Gilmer, Justin B.; Matsumoto, Ray A. Molecular Physics https://doi.org/10.1080/00268976.2020.1742938	journal	April 2020
MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films Summers, Andrew Z.; Gilmer, Justin B.; Iacovella, Christopher R. Journal of Chemical Theory and Computation, Vol. 16, Issue 3 https://doi.org/10.1021/acs.jctc.9b01183	journal	January 2020
Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework Cummings, Peter T.; MCabe, Clare; Iacovella, Christopher R. AIChE Journal, Vol. 67, Issue 3 https://doi.org/10.1002/aic.17206	journal	February 2021
A Hierarchical, Component Based Approach to Screening Properties of Soft Matter Klein, Christoph; Sallai, János; Jones, Trevor J. Foundations of Molecular Modeling and Simulation https://doi.org/10.1007/978-981-10-1128-3_5	book	January 2016
Constant pressure molecular dynamics algorithms Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L. The Journal of Chemical Physics, Vol. 101, Issue 5 https://doi.org/10.1063/1.467468	journal	September 1994
MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories McGibbon, Robert T.; Beauchamp, Kyle A.; Harrigan, Matthew P. Biophysical Journal, Vol. 109, Issue 8 https://doi.org/10.1016/j.bpj.2015.08.015	journal	October 2015
freud: A software suite for high throughput analysis of particle simulation data Ramasubramani, Vyas; Dice, Bradley D.; Harper, Eric S. Computer Physics Communications, Vol. 254 https://doi.org/10.1016/j.cpc.2020.107275	journal	September 2020
VORO++ : A three-dimensional Voronoi cell library in C++ Rycroft, Chris H. Chaos: An Interdisciplinary Journal of Nonlinear Science, Vol. 19, Issue 4 https://doi.org/10.1063/1.3215722	journal	December 2009
Surface areas of naturally occurring lipid classes and the quantitative microdetermination of lipids Burke, Lester I.; Patil, Gajanan S.; Panganamala, R. V. Journal of Lipid Research, Vol. 14, Issue 1 https://doi.org/10.1016/S0022-2275(20)39323-8	journal	January 1973
A surface film study of the lateral packing of phosphatidylcholine and cholesterol Lundberg, Bo Chemistry and Physics of Lipids, Vol. 31, Issue 1 https://doi.org/10.1016/0009-3084(82)90016-0	journal	August 1982
Crystal structure of the C form of stearic acid Malta, Viscardo; Celotti, Giancarlo; Zannetti, Roberto Journal of the Chemical Society B: Physical Organic https://doi.org/10.1039/j29710000548	journal	January 1971
A determination of the phase diagram of relaxed Langmuir monolayers of Behenic acid Bommarito, G. M.; Foster, W. J.; Pershan, P. S. The Journal of Chemical Physics, Vol. 105, Issue 12 https://doi.org/10.1063/1.472367	journal	September 1996
Hydrophobic Match between Cholesterol and Saturated Fatty Acid Is Required for the Formation of Lamellar Liquid Ordered Phases Ouimet, Jaclin; Lafleur, Michel Langmuir, Vol. 20, Issue 18 https://doi.org/10.1021/la0491293	journal	July 2004
Formation of Liquid Ordered Lamellar Phases in the Palmitic Acid/Cholesterol System Paré, Chantal; Lafleur, Michel Langmuir, Vol. 17, Issue 18 https://doi.org/10.1021/la0102410	journal	August 2001
Modulation of the Polymorphism of the Palmitic Acid/Cholesterol System by the pH Ouimet, Jaclin; Croft, Stéphanie; Paré, Chantal Langmuir, Vol. 19, Issue 4 https://doi.org/10.1021/la026601g	journal	January 2003
State point dependence of systematically coarse–grained potentials Ghosh, Jayeeta; Faller, Roland Molecular Simulation, Vol. 33, Issue 9-10 https://doi.org/10.1080/08927020701275050	journal	August 2007
Temperature dependence of coarse-grained potentials for liquid hexane Farah, Karim; Fogarty, Aoife Catherine; Böhm, Michael Christian Phys. Chem. Chem. Phys., Vol. 13, Issue 7 https://doi.org/10.1039/C0CP01333A	journal	January 2011
Increased Levels of Short-Chain Ceramides Modify the Lipid Organization and Reduce the Lipid Barrier of Skin Model Membranes Uche, Lorretta E.; Gooris, Gerrit S.; Bouwstra, Joke A. Langmuir, Vol. 37, Issue 31 https://doi.org/10.1021/acs.langmuir.1c01295	journal	July 2021
Effects of (R)- and (S)-α-Hydroxylation of Acyl Chains in Sphingosine, Dihydrosphingosine, and Phytosphingosine Ceramides on Phase Behavior and Permeability of Skin Lipid Models Kováčik, Andrej; Pullmannová, Petra; Opálka, Lukáš International Journal of Molecular Sciences, Vol. 22, Issue 14 https://doi.org/10.3390/ijms22147468	journal	July 2021
The Human Skin Barrier Is Organized as Stacked Bilayers of Fully Extended Ceramides with Cholesterol Molecules Associated with the Ceramide Sphingoid Moiety Iwai, Ichiro; Han, HongMei; Hollander, Lianne den Journal of Investigative Dermatology, Vol. 132, Issue 9 https://doi.org/10.1038/jid.2012.43	journal	September 2012
Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models Wassenaar, Tsjerk A.; Pluhackova, Kristyna; Böckmann, Rainer A. Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400617g	journal	January 2014
Free fatty acids chain length distribution affects the permeability of skin lipid model membranes Uchiyama, Masayuki; Oguri, Masashi; Mojumdar, Enamul H. Biochimica et Biophysica Acta (BBA) - Biomembranes, Vol. 1858, Issue 9 https://doi.org/10.1016/j.bbamem.2016.06.001	journal	September 2016
Molecular arrangements in sphingolipids Conformation and hydrogen bonding of ceramide and their implication on membrane stability and permeability Pascher, Irmin Biochimica et Biophysica Acta (BBA) - Biomembranes, Vol. 455, Issue 2 https://doi.org/10.1016/0005-2736(76)90316-3	journal	December 1976
Insights into the Molecular Organization of Lipids in the Skin Barrier from Infrared Spectroscopy Studies of Stratum Corneum Lipid Models J. Moore, Mark E. Rerek, David Acta Dermato-Venereologica, Vol. 80, Issue 0 https://doi.org/10.1080/000155500750042817	journal	May 2000
Phase separation in ceramide[NP] containing lipid model membranes: neutron diffraction and solid-state NMR Schroeter, Annett; Stahlberg, Sören; Školová, Barbora Soft Matter, Vol. 13, Issue 10 https://doi.org/10.1039/C6SM02356H	journal	January 2017
Investigation of a CER[NP]- and [AP]-Based Stratum Corneum Modeling Membrane System: Using Specifically Deuterated CER Together with a Neutron Diffraction Approach Schmitt, Thomas; Lange, Stefan; Dobner, Bodo Langmuir, Vol. 34, Issue 4 https://doi.org/10.1021/acs.langmuir.7b01848	journal	October 2017

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