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Molecular Science Computing (MSC)

The MSC supports EMSL's flagship computing resources including:

The MSC provides an integrated production computing environment. EMSL links to external facilities within the U.S. Department of Energy (DOE), collaborating universities, and industry. EMSL supports a wide range of computational activities in environmental molecular research, including benchmark calculations on small molecules, reliable calculations on large molecules and solids, simulations of large biomolecules, large data bioinformatics computations, aerosol climate modeling, and reactive chemical transport modeling.

Photo of researchers in front of EMSL Supercomputer

EMSL employs a forward-looking strategy to maintain leading-edge supercomputing capabilities and encourages users to combine computational and state-of-the-art experimental tools, providing a cross-disciplinary environment to further research. Learn about anticipated future challenges in biological and chemical sciences and environmental systems, the role that EMSL supercomputing resources and expert staff will play, and how EMSL's supercomputing upgrades will positively impact the environmental missions of DOE in the new MSC 2010 Greenbook (HighRes version [.pdf 8.8mb], or LowRes version [.pdf 4.3mb]).

All Related Publications Related Publications

  1. Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange.
  2. (100) facets of γ-Al2O3: the active surfaces for alcohol dehydration reactions.
  3. Recovery of Iron/Iron Oxide Nanoparticles from Solution: Comparison of Methods and their Effects.
  4. Discovery of Salmonella Virulence Factors Translocated via Outer Membrane Vesicles to Murine Macrophages.
  5. Computational methods for intramolecular electron transfer in a ferrous-ferric iron complex.

All Related Research Highlights Related Research Highlights

  1. Proteogenomic strategies help refine annotations of three Yersinia strains (Annotating Plague)
  2. Transmission electron microscopy transforms how we see lithium-ion batteries (Not Fade Away)
  3. New catalyst suggests additional uses for bio-ethanol (Ethanol Evolves)
  4. New finding shows a research area to expand in EMSL Radiochemistry Annex (Promising Science for Plutonium Cleanup )
  5. Shewanella proteins could be used to generate energy or immobilize contaminants (Wired Microbe Conducts Electricity)

Molecular Science Computing Capabilities Available at EMSL

To help with proposal planning, icons in the table below indicate instrument availability:

  • 10 hours a day, 5 days a week
  • 24 hours a day, 7 days a week
Instrument Contact
Vorpagel, Erich
Cowley, Dave
Wright, Ryan
  • Computing: NW-ICE
Vorpagel, Erich
Bylaska, Eric
Rosso, Kevin M.

Inquiries

For general questions regarding EMSL computing resources, complete the Computing Scientific Consulting form; email mscf-consulting@emsl.pnl.gov; or call 509-371-6477, Monday – Friday, 8am - 5pm, PST

Computing Capability Lead (GVL): Erich Vorpagel | , 509-371-6448
Computing Capability Lead (HPC Operations): David Cowley | , 509-371-6471
Computing Capability Lead (MS3): Bert deJong | , 509-371-6476