New Coarse-Grained Models for Stratum Corneum Ceramides Reveal Headgroup-Dependent Structural Organization.

ABSTRACT: The stratum corneum (SC), the outermost layer of human skin, owes its barrier function to highly ordered lipid lamellae composed primarily of ceramides (CERs), cholesterol (CHOL), and free fatty acids (FFAs). Molecular dynamics simulations offer the opportunity to gain valuable insights into the structural organization of lipids, complementing experimental approaches. However, simulations using atomistic models are computationally expensive when studying the large, multilamellar structures characteristic of the SC. Coarse-grained (CG) models of SC lipids provide an efficient alternative but have largely been limited to CER NS. In this work, a previously developed Multistate Iterative Boltzmann Inversion (MS-IBI) CG model for CER NS has been extended to three additional CER subclasses─CERs

SUBMITTER: Frame CO 

PROVIDER: S-EPMC12670428 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature