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More Than Skin Deep: P&G Using GPUs to Study How Skincare Products Get Absorbed



When discuss grew to become to skincare merchandise at Supercomputering 2013 (SC13) – a gathering of one of the crucial world’s most refined technologists – the target market of mostly balding, bearded, center-aged males leaned in, anticipating extra.

They have been taking in an account of Proctor & Gamble’s effort to version, right down to the atomic degree, how the physique absorbs compounds during the pores and skin’s major protecting barrier. The work can doubtlessly keep away from weeks of expensive experimental work with reside topics or different substitutes.

That is no small topic for P&G, which owns a variety of multibillion-buck magnificence and pores and skin-care manufacturers like Olay, CoverGirl and Max Issue. Its purpose within the work is to improve protected, efficient merchandise quicker and extra effectively.

Talking all through remaining week’s exhibit at NVIDIA’s GPU Know-how Theater, Russell DeVane, a P&G computational chemist, mentioned his workforce is the usage of Titan, the quickest supercomputer within the U.S., to run simulations all the way down to 50,000-200,000 atoms displaying how sure compounds can cross throughout the pores and skin’s protecting barrier, whereas others can’t – and others result in important disruption to the barrier.

Skin’s primary barrier is composed of dead cells in a complex lipid  matrix; The lipid matrix is the primary path for many penetrants.
Skin’s primary barrier is composed of dead cells in a complex lipid
matrix, which is the primary path for many penetrants, DeVane explained.

This involves studying the complex relationship between a compound’s molecules and the stratum corneum – the skin’s primary protective barrier – plus its matrix of lipids which act something like a “mortar” between dead cells. Lipids are the primary path through which compounds can penetrate.

P&G has its own Tesla GPU-based clusters, which provide speed-ups of four to eight times on applications for molecular dynamics work, such as NAMD and LAMMPS. But it turns to Titan at the Oak Ridge Leadership Computing Facility for much larger-scale efforts.

DeVane described efforts to better understand the barriers a compound faces when penetrating through the skin.

“We want to build a model that would allow us to use modeling data, rather than experimental data,” he said. “We can quantify the ability of different compounds to cause disruptions” in the skin’s protective layer.

He noted that even Titan, for all of its GPU-accelerated processing power, can’t simulate the workings of the full skin. But he said his team’s models enable them to simulate thousands of compounds in just a few minutes.

If you missed DeVane’s presentation at SC13, you can view it and all of the other GPU Technology Theater talks here.

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