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Title: Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective

Abstract

The lipid matrix of the stratum corneum (SC) layer of skin is essential for human survival; it acts as a barrier to prevent rapid dehydration while keeping potentially hazardous material outside the body. While the composition of the SC lipid matrix is known, the molecular-level details of its organization are difficult to infer experimentally, hindering the discovery of structure-property relationships. To this end, molecular dynamics simulations, which give molecular-level resolution, have begun to play an increasingly important role in understanding these relationships. Furthermore, most simulation studies of SC lipids have focused on preassembled bilayer configurations, which, owing to the slow dynamics of the lipids, may influence the final structure and hence the calculated properties. Self-assembled structures would avoid this dependence on the initial configuration, however, the size and length scales involved make self-assembly impractical to study with atomistic models. Here, we report on the development of coarse-grained models of SC lipids designed to study self-assembly. Building on previous work, we present the interactions between the headgroups of ceramide and free fatty acid developed using the multistate iterative Boltzmann inversion method. Validation of the new interactions is performed with simulations of preassembled bilayers and good agreement between the atomistic and coarse-grainedmore » models is found for structural properties. The self-assembly of mixtures of ceramide and free fatty acid is investigated and both bilayer and multilayer structures are found to form. This work therefore represents a necessary step in studying SC lipid systems on multiple time and length scales.« less

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1];  [2];  [3]
  1. Vanderbilt Univ., Nashville, TN (United States). Dept. of Chemical and Biomolecular Engineering and Multiscale Modeling and Simulation Center
  2. Colorado School of Mines, Golden, CO (United States). Dept. of Chemical and Biological Engineering
  3. Vanderbilt Univ., Nashville, TN (United States). Dept. of Chemical and Biomolecular Engineering, Multiscale Modeling and Simulation Center and Dept. of Chemistry
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1462502
Alternate Identifier(s):
OSTI ID: 1576039
Grant/Contract Number:  
AC02-05CH11231; AC02-05CH11231]
Resource Type:
Accepted Manuscript
Journal Name:
Biochemical and Biophysical Research Communications
Additional Journal Information:
Journal Volume: 498; Journal Issue: 2; Journal ID: ISSN 0006-291X
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; Multistate iterative Boltzmann inversion; Coarse-grained; Ceramide; Self-assembly; Skin

Citation Formats

Moore, Timothy C., Iacovella, Christopher R., Leonhard, Anne C., Bunge, Annette L., and McCabe, Clare. Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective. United States: N. p., 2017. Web. doi:10.1016/j.bbrc.2017.09.040.
Moore, Timothy C., Iacovella, Christopher R., Leonhard, Anne C., Bunge, Annette L., & McCabe, Clare. Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective. United States. doi:10.1016/j.bbrc.2017.09.040.
Moore, Timothy C., Iacovella, Christopher R., Leonhard, Anne C., Bunge, Annette L., and McCabe, Clare. Mon . "Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective". United States. doi:10.1016/j.bbrc.2017.09.040. https://www.osti.gov/servlets/purl/1462502.
@article{osti_1462502,
title = {Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective},
author = {Moore, Timothy C. and Iacovella, Christopher R. and Leonhard, Anne C. and Bunge, Annette L. and McCabe, Clare},
abstractNote = {The lipid matrix of the stratum corneum (SC) layer of skin is essential for human survival; it acts as a barrier to prevent rapid dehydration while keeping potentially hazardous material outside the body. While the composition of the SC lipid matrix is known, the molecular-level details of its organization are difficult to infer experimentally, hindering the discovery of structure-property relationships. To this end, molecular dynamics simulations, which give molecular-level resolution, have begun to play an increasingly important role in understanding these relationships. Furthermore, most simulation studies of SC lipids have focused on preassembled bilayer configurations, which, owing to the slow dynamics of the lipids, may influence the final structure and hence the calculated properties. Self-assembled structures would avoid this dependence on the initial configuration, however, the size and length scales involved make self-assembly impractical to study with atomistic models. Here, we report on the development of coarse-grained models of SC lipids designed to study self-assembly. Building on previous work, we present the interactions between the headgroups of ceramide and free fatty acid developed using the multistate iterative Boltzmann inversion method. Validation of the new interactions is performed with simulations of preassembled bilayers and good agreement between the atomistic and coarse-grained models is found for structural properties. The self-assembly of mixtures of ceramide and free fatty acid is investigated and both bilayer and multilayer structures are found to form. This work therefore represents a necessary step in studying SC lipid systems on multiple time and length scales.},
doi = {10.1016/j.bbrc.2017.09.040},
journal = {Biochemical and Biophysical Research Communications},
number = 2,
volume = 498,
place = {United States},
year = {2017},
month = {9}
}

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