4.6 Article

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

Related references

Note: Only part of the references are listed.
Review Dermatology

Ceramides in Skin Health and Disease: An Update

Yoshikazu Uchida et al.

Summary: Ceramides play crucial roles in forming the epidermal permeability barrier and regulating cellular functions, with implications in various skin diseases. Dysregulation of ceramide metabolism is associated with disease pathogenesis, highlighting their therapeutic potential in treating skin disorders.

AMERICAN JOURNAL OF CLINICAL DERMATOLOGY (2021)

Article Biochemistry & Molecular Biology

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

Andrej Kovacik et al.

Summary: The study shows that different types of ceramides play distinct roles in the structural organization and function of the skin lipid barrier, with their effects on lipid models varying depending on the sphingoid base chain and configuration at the alpha-carbon.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)

Article Chemistry, Multidisciplinary

Increased Levels of Short-Chain Ceramides Modify the Lipid Organization and Reduce the Lipid Barrier of Skin Model Membranes

Lorretta E. Uche et al.

Summary: This research examined the impact of short-chain CERs on skin barrier function and found that substituting C24 acyl chains with C16 acyl chains reduced the barrier function of lipid models, leading to the formation of phase-separated lipid domains and alteration of lipid structure.

LANGMUIR (2021)

Article Biophysics

Coexistence of Lipid Phases Stabilizes Interstitial Water in the Outer Layer of Mammalian Skin

Christopher M. MacDermaid et al.

BIOPHYSICAL JOURNAL (2020)

Article Biophysics

Stratum corneum lipid matrix with unusual packing: A molecular dynamics study

Egipto Antunes et al.

COLLOIDS AND SURFACES B-BIOINTERFACES (2020)

Article Computer Science, Interdisciplinary Applications

freud: A software suite for high throughput analysis of particle simulation data

Vyas Ramasubramani et al.

COMPUTER PHYSICS COMMUNICATIONS (2020)

Article Biochemistry & Molecular Biology

Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS[S]

Momoko Kawana et al.

JOURNAL OF LIPID RESEARCH (2020)

Article Biochemistry & Molecular Biology

Skin of atopic dermatitis patients shows disturbed β-glucocerebrosidase and acid sphingomyelinase activity that relates to changes in stratum corneum lipid composition

Daphne E. C. Boer et al.

BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS (2020)

Article Biochemistry & Molecular Biology

Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP]

Yogesh Badhe et al.

JOURNAL OF MOLECULAR MODELING (2020)

Article Biochemistry & Molecular Biology

Long and very long lamellar phases in model stratum corneum lipid membranes

Petra Pullmannova et al.

JOURNAL OF LIPID RESEARCH (2019)

Article Biochemistry & Molecular Biology

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

Timothy C. Moore et al.

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2018)

Article Biophysics

Effect of Ceramide Tail Length on the Structure of Model Stratum Corneum Lipid Bilayers

Timothy C. Moore et al.

BIOPHYSICAL JOURNAL (2018)

Article Chemistry, Physical

Simulations of Pure Ceramide and Ternary Lipid Mixtures as Simple Interior Stratum Corneum Models

Eric Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2018)

Article Chemistry, Physical

Permeation pathways through lateral domains in model membranes of skin lipids

Annalaura Del Regno et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Phase Diagram of a Stratum Corneum Lipid Mixture

Maren Podewitz et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2018)

Article Biochemistry & Molecular Biology

Free fatty acids chain length distribution affects the permeability of skin lipid model membranes

Masayuki Uchiyama et al.

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2016)

Article Chemistry, Physical

A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS

Timothy C. Moore et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

Proceedings Paper Physics, Atomic, Molecular & Chemical

Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion

Timothy C. Moore et al.

FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION (2016)

Article Biophysics

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

Robert T. McGibbon et al.

BIOPHYSICAL JOURNAL (2015)

Article Computer Science, Interdisciplinary Applications

Strong scaling of general-purpose molecular dynamics simulations on GPUs

Jens Glaser et al.

COMPUTER PHYSICS COMMUNICATIONS (2015)

Article Chemistry, Physical

Parameters for Martini sterols and hopanoids based on a virtual-site description

M. N. Melo et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations

Tsjerk A. Wassenaar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Coarse-Grain Simulations of Skin Ceramide NS with Newly Derived Parameters Clarify Structure of Melted Phase

Zofie Sovova et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Physical

Molecular Simulation of the DPPE Lipid Bilayer Gel Phase: Coupling between Molecular Packing Order and Tail Tilt Angle

Karthik Uppulury et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Physical

Phase behavior of skin lipid mixtures: the effect of cholesterol on lipid organization

E. H. Mojumdar et al.

SOFT MATTER (2015)

Article Biochemistry & Molecular Biology

Combined LC/MS-platform for analysis of all major stratum corneum lipids, and the profiling of skin substitutes

Jeroen van Smeden et al.

BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS (2014)

Review Biochemistry & Molecular Biology

The important role of stratum corneum lipids for the cutaneous barrier function

J. van Smeden et al.

BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS (2014)

Article Chemistry, Physical

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion

Timothy C. Moore et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models

Tsjerk A. Wassenaar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Martini Force Field Parameters for Glycolipids

Cesar A. Lopez et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry

Shan Guo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Multidisciplinary

Ceramides in the Skin Lipid Membranes: Length Matters

Barbora Skolova et al.

LANGMUIR (2013)

Article Chemistry, Physical

Rapid flip-flop motions of diacylglycerol and ceramide in phospholipid bilayers

Fumiko Ogushi et al.

CHEMICAL PHYSICS LETTERS (2012)

Article Chemistry, Physical

A simulation study of the self-assembly of coarse-grained skin lipids

K. R. Hadley et al.

SOFT MATTER (2012)

Article Biophysics

A Structurally Relevant Coarse-Grained Model for Cholesterol

K. R. Hadley et al.

BIOPHYSICAL JOURNAL (2010)

Article Chemistry, Physical

A coarse-grained model for amorphous and crystalline fatty acids

K. R. Hadley et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

Jeffery B. Klauda et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Biophysics

Simulation Studies of Stratum Corneum Lipid Mixtures

Chinmay Das et al.

BIOPHYSICAL JOURNAL (2009)

Article Mathematics, Applied

VORO plus plus : A three-dimensional Voronoi cell library in C plus

Chris H. Rycroft

CHAOS (2009)

Article Biophysics

Fatty acid interdigitation in stratum corneum model membranes: a neutron diffraction study

A. Ruettinger et al.

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2008)

Article Chemistry, Physical

The MARTINI force field: Coarse grained model for biomolecular simulations

Siewert J. Marrink et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Physical

State point dependence of systematically coarse-grained potentials

Jayeeta Ghosh et al.

MOLECULAR SIMULATION (2007)

Article Biochemistry & Molecular Biology

Preparation and characterization of a stratum corneurn substitute for in vitro percutaneous penetration studies

Miranda de Jager et al.

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2006)

Article Biophysics

New insights into the structure and hydration of a stratum corneum lipid model membrane by neutron diffraction

MA Kiselev et al.

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2005)

Article Chemistry, Multidisciplinary

A molecular mechanics force field for biologically important sterols

Z Cournia et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Biochemistry & Molecular Biology

Novel lipid mixtures based on synthetic ceramides reproduce the unique stratum corneum lipid organization

MW de Jager et al.

JOURNAL OF LIPID RESEARCH (2004)

Article Chemistry, Multidisciplinary

Deriving effective mesoscale potentials from atomistic simulations

D Reith et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Chemistry, Multidisciplinary

Modulation of the polymorphism of the palmitic acid/cholesterol system by the pH

J Ouimet et al.

LANGMUIR (2003)

Article Chemistry, Multidisciplinary

Formation of liquid ordered lamellar phases in the palmitic acid/cholesterol system

C Paré et al.

LANGMUIR (2001)