One million processor hours — how long is that?
ALBUQUERQUE, N.M. — Sandia National Laboratories researchers Mike Heroux and Laura Frink have been awarded a 2009 DOE INCITE multiyear award of one million processor hours on Oak Ridge National Laboratory’s Cray XT machines to produce high-fidelity simulations of complex biological membranes.
The goal is to understand how diseases penetrate the lipid bilayers that protect human cells, potentially enabling new treatments.
The work targets better understanding of the role of antimicrobial peptides (AMPs), an innate part of the human immune system. AMPs are known under some conditions to be lethal to bacteria, yet under other conditions cause increased membrane permeability.
According to the pair’s research summary, “Recent modeling advances in classical density functional theories, along with advanced scalable solution algorithms, make high-fidelity simulations possible for the first time.”
Heroux and Frink will simulate a wide variety of AMP geometries and chemistries, varying their energies and positions relative to simulated membranes, to better understand peptide function.
INCITE — an acronym for Innovative and Novel Computational Impact of Theory and Experiment — award winners are selected by DOE’s Office of Advanced Scientific Computing.