National Renewable Energy Laboratory
Computational Sciences
Projects
The Scientific Computing Center has several ongoing projects:
Chlamydomonas reinhardtii Systems Biology 
The challenge: Provide a fundamental understanding of metabolism related to H2 production in photosynthetic green algae using petascale computing, to enable rational engineering and optimization of relevant pathways.
[FeFe] Hydrogenase for Biohybrid Solar H2 Production Systems
The challenge: Investigate hydrogenase structure, function, and integration into photochemical cells, to advance the knowledge essential for developing efficient biohybrid, H2-production systems employing engineered biocatalysts.
Gas Diffusion in Hydrogenase
The challenge: Design [FeFe] hydrogenases that possess increased oxygen tolerance and are able to function continuously during biological light-driven water splitting.
Chlamydomonas Ferredoxin Protein/Protein Interactions
The challenge: Investigate the mechanisms governing competing protein/protein interactions involved in biological energy-generating processes via computational modeling, and understand their impact on the rate of H2 production.
Cellulose Hydrolysis
The challenge: Understand atomic-level details of the process of hydrolyzing cellulose to glucose for bioethanol fermentation, and determine the limiting factors in both acidic and enzymatic hydrolysis.
Nanoscale Material Design
The challenge: Develop methods to design materials with desired properties at the atomic level. To do so, search a large space of possible atomic arrangements for one with desired properties and compute the electronic structure of candidate materials using an efficient empirical pseudopotential method.
Automotive Computer-Aided Engineering
The challenge: Help overcome technical hurdles and accelerate the development of fuel-efficient automotive technologies.
Consider collaborating on a project with the Scientific Computing Center!
