Development of coarse-grained model for a minimal stratum corneum lipid mixture
暂无分享,去创建一个
[1] B. Rai,et al. Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP] , 2020, Journal of Molecular Modeling.
[2] D. Huster,et al. The Sphingosine and Acyl Chains of Ceramide [NS] Show Very Different Structure and Dynamics That Challenge Our Understanding of the Skin Barrier , 2020, Angewandte Chemie.
[3] G. Charalambopoulou,et al. Molecular simulations of self-assembled ceramide bilayers: comparison of structural and barrier properties , 2020 .
[4] A. Cavaco‐Paulo,et al. Stratum corneum lipid matrix with unusual packing: A molecular dynamics study. , 2020, Colloids and surfaces. B, Biointerfaces.
[5] Christopher M. MacDermaid,et al. 4Coexistence of lipid phases stabilizes interstitial water in the outer layer of mammalian skin , 2019, bioRxiv.
[6] Sharon C. Glotzer,et al. freud: A Software Suite for High Throughput Analysis of Particle Simulation Data , 2019, Comput. Phys. Commun..
[7] J. Zbytovská,et al. Long and very long lamellar phases in model stratum corneum lipid membranes[S] , 2019, Journal of Lipid Research.
[8] Z. Cournia,et al. Phase Diagram of a Stratum Corneum Lipid Mixture. , 2018, The journal of physical chemistry. B.
[9] Jeffery B. Klauda,et al. Simulations of Pure Ceramide and Ternary Lipid Mixtures as Simple Interior Stratum Corneum Models. , 2018, The journal of physical chemistry. B.
[10] R. Notman,et al. Permeation pathways through lateral domains in model membranes of skin lipids. , 2018, Physical chemistry chemical physics : PCCP.
[11] T. C. Moore,et al. Effect of Ceramide Tail Length on the Structure of Model Stratum Corneum Lipid Bilayers. , 2018, Biophysical journal.
[12] R. Neubert,et al. Investigation of a CER[NP]- and [AP]-Based Stratum Corneum Modeling Membrane System: Using Specifically Deuterated CER Together with a Neutron Diffraction Approach. , 2017, Langmuir : the ACS journal of surfaces and colloids.
[13] T. C. Moore,et al. Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective. , 2017, Biochemical and biophysical research communications.
[14] R. Neubert,et al. Phase separation in ceramide[NP] containing lipid model membranes: neutron diffraction and solid-state NMR. , 2017, Soft matter.
[15] T. C. Moore,et al. A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS. , 2016, The journal of physical chemistry. B.
[16] J. Bouwstra,et al. Free fatty acids chain length distribution affects the permeability of skin lipid model membranes. , 2016, Biochimica et biophysica acta.
[17] Helgi I. Ingólfsson,et al. Parameters for Martini sterols and hopanoids based on a virtual-site description. , 2015, The Journal of chemical physics.
[18] Christopher R. Iacovella,et al. Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion , 2015, FOMMS.
[19] Berk Hess,et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers , 2015 .
[20] P. Coppock,et al. Molecular Simulation of the DPPE Lipid Bilayer Gel Phase: Coupling between Molecular Packing Order and Tail Tilt Angle. , 2015, The journal of physical chemistry. B.
[21] J. Bouwstra,et al. Phase behavior of skin lipid mixtures: the effect of cholesterol on lipid organization. , 2015, Soft matter.
[22] Helgi I. Ingólfsson,et al. Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations. , 2015, Journal of chemical theory and computation.
[23] K. Berka,et al. Coarse-grain simulations of skin ceramide NS with newly derived parameters clarify structure of melted phase. , 2015, The journal of physical chemistry. B.
[24] Pak Lui,et al. Strong scaling of general-purpose molecular dynamics simulations on GPUs , 2014, Comput. Phys. Commun..
[25] Thomas J Lane,et al. MDTraj: a modern, open library for the analysis of molecular dynamics trajectories , 2014, bioRxiv.
[26] I. Estrela-Lopis,et al. Different phase behavior and packing of ceramides with long (C16) and very long (C24) acyls in model membranes: infrared spectroscopy using deuterated lipids. , 2014, The journal of physical chemistry. B.
[27] Clare McCabe,et al. Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion. , 2014, The Journal of chemical physics.
[28] R. Sandhoff,et al. Ceramide synthesis in the epidermis. , 2014, Biochimica et biophysica acta.
[29] J. Bouwstra,et al. The important role of stratum corneum lipids for the cutaneous barrier function. , 2014, Biochimica et biophysica acta.
[30] Siewert J Marrink,et al. Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models. , 2014, Journal of chemical theory and computation.
[31] H. Gröne,et al. 1-O-acylceramides are natural components of human and mouse epidermis[S] , 2013, Journal of Lipid Research.
[32] Clare McCabe,et al. Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry. , 2013, Journal of chemical theory and computation.
[33] D. Barlow,et al. Localization of cholesterol and fatty acid in a model lipid membrane: a neutron diffraction approach. , 2013, Biophysical journal.
[34] P. Olmsted,et al. Lamellar and inverse micellar structures of skin lipids: effect of templating. , 2013, Physical review letters.
[35] Siewert J Marrink,et al. Martini Force Field Parameters for Glycolipids. , 2013, Journal of chemical theory and computation.
[36] C. McCabe,et al. A Simulation Study of the Self-Assembly of Coarse-Grained Skin Lipids. , 2012, Soft matter.
[37] Y. Sugita,et al. Rapid flip-flop motions of diacylglycerol and ceramide in phospholipid bilayers , 2012 .
[38] Frank David,et al. Profiling and characterizing skin ceramides using reversed-phase liquid chromatography-quadrupole time-of-flight mass spectrometry. , 2012, Analytical chemistry.
[39] D. Barlow,et al. Disposition of ceramide in model lipid membranes determined by neutron diffraction. , 2011, Biophysical journal.
[40] C. McCabe,et al. A structurally relevant coarse-grained model for cholesterol. , 2010, Biophysical journal.
[41] Alexander D. MacKerell,et al. Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types. , 2010, The journal of physical chemistry. B.
[42] Mark E. Tuckerman,et al. Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator , 2010 .
[43] R. Neubert,et al. Basic nanostructure of stratum corneum lipid matrices based on ceramides [EOS] and [AP]: a neutron diffraction study. , 2009, Biophysical journal.
[44] Massimo G Noro,et al. Simulation studies of stratum corneum lipid mixtures. , 2009, Biophysical journal.
[45] Chris H Rycroft,et al. VORO++: a three-dimensional voronoi cell library in C++. , 2009, Chaos.
[46] R. Neubert,et al. Fatty acid interdigitation in stratum corneum model membranes: a neutron diffraction study , 2008, European Biophysics Journal.
[47] D. Tieleman,et al. The MARTINI force field: coarse grained model for biomolecular simulations. , 2007, The journal of physical chemistry. B.
[48] M. Tuckerman,et al. A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble , 2006 .
[49] J. Bouwstra,et al. Preparation and characterization of a stratum corneum substitute for in vitro percutaneous penetration studies. , 2006, Biochimica et biophysica acta.
[50] Jeremy C. Smith,et al. A molecular mechanics force field for biologically important sterols , 2005, J. Comput. Chem..
[51] R. Neubert,et al. New insights into the structure and hydration of a stratum corneum lipid model membrane by neutron diffraction , 2005, European Biophysics Journal.
[52] Florian Müller-Plathe,et al. Multicentered Gaussian‐based potentials for coarse‐grained polymer simulations: Linking atomistic and mesoscopic scales , 2005 .
[53] M. Lafleur,et al. Hydrophobic match between cholesterol and saturated fatty acid is required for the formation of lamellar liquid ordered phases. , 2004, Langmuir : the ACS journal of surfaces and colloids.
[54] J. Bouwstra,et al. Novel lipid mixtures based on synthetic ceramides reproduce the unique stratum corneum lipid organization Published, JLR Papers in Press, February 16, 2004. DOI 10.1194/jlr.M300484-JLR200 , 2004, Journal of Lipid Research.
[55] Dirk Reith,et al. Deriving effective mesoscale potentials from atomistic simulations , 2002, J. Comput. Chem..
[56] C. Nordman,et al. Structure and pseudosymmetry of cholesterol at 310 K. , 2002, Acta crystallographica. Section B, Structural science.
[57] M. Lafleur,et al. Formation of Liquid Ordered Lamellar Phases in the Palmitic Acid/Cholesterol System , 2001 .
[58] G. Martyna,et al. Adiabatic path integral molecular dynamics methods. II. Algorithms , 1996 .
[59] T. Darden,et al. A smooth particle mesh Ewald method , 1995 .
[60] D. Downing,et al. Lipid organization in pig stratum corneum. , 1995, Journal of lipid research.
[61] M. Klein,et al. Constant pressure molecular dynamics algorithms , 1994 .
[62] S. Carelli,et al. Ceramide composition of the psoriatic scale. , 1993, Biochimica et biophysica acta.
[63] J. Bouwstra,et al. Structural investigations of human stratum corneum by small-angle X-ray scattering. , 1991, The Journal of investigative dermatology.
[64] Hoover,et al. Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.
[65] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[66] M. Parrinello,et al. Polymorphic transitions in single crystals: A new molecular dynamics method , 1981 .
[67] H. Shieh,et al. Crystal structure of anhydrous cholesterol , 1977, Nature.
[68] I. Pascher. Molecular arrangements in sphingolipids. Conformation and hydrogen bonding of ceramide and their implication on membrane stability and permeability. , 1976, Biochimica et biophysica acta.
[69] Peter T. Cummings,et al. A Hierarchical, Component Based Approach to Screening Properties of Soft Matter , 2015, FOMMS.
[70] C. Brooks. Computer simulation of liquids , 1989 .
[71] D. Cornwell,et al. Surface areas of naturally occurring lipid classes and the quantitative microdetermination of lipids. , 1973, Journal of lipid research.