SCHEDULE: NOV 16-22, 2013
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Advanced Modeling of the Human Skin Barrier Using High-Performance Computing
SESSION: HPC Impact Showcase Tuesday
EVENT TYPE: HPC Impact Showcases
TIME: 11:00AM - 11:40AM
SESSION CHAIR: Ray Bair
ROOM:Booth 3947
ABSTRACT:
The stratum corneum (SC) forms the outermost layer of mammalian skin, providing a defense against external assault while also preventing dehydration. The 15 μm-thick structure is composed of protein rich corneocytes, embedded in a multilamellar lipid matrix. Although extensive experimental work has produced a somewhat detailed picture of the SC lipid matrix, molecular-level details are still lacking. Two key pieces missing are (1) the lack of knowledge regarding the molecular arrangement of the SC lipids and (2) a detailed mechanistic understanding of skin barrier disruption. These missing pieces, as well as others, restrict efforts to quantitatively model skin especially with respect to skin penetration. Through a Department of Energy INCITE award, we are using the Oak Ridge Leadership Computing Facility system Titan to run large-scale molecular dynamics simulations in order to shed light on these questions regarding the SC lipid matrix. Guided by the most reliable experimental data available, we are investigating ensembles of coupled subsystems of SC lipids; the SC lipid matrix is a complex superstructure that cannot be modeled by independent simulations of a simplified model. Our massively parallel approach exploits leadership computing resources, while using fully open source software. At this point we not only have gained insight into the mechanisms of skin lipid disruption but also have acquired a better understanding of the roles of specific lipid components in the SC lipid matrix.
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