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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. Numerical studies of three-dimensional stochastic Darcy's equation and stochastic advection-diffusion-dispersion equation.
  2. The leucine rich amelogenin protein (LRAP) adsorbs as monomers or dimers onto surfaces.
  3. Verifying the Presence of Low Levels of Neptunium in a Uranium Matrix with Electron Energy-Loss Spectroscopy .
  4. XPS Analysis of Nanostructured Materials and Biological Surfaces.
  5. Soft-Landing of CoIII(salen)+ and MnIII(salen)+ on Self-Assembled Monolayer Surfaces.

All Related Research Highlights Related Research Highlights

  1. International team shows location of water relative to prototypical protein (The Smallest Cup of Water)
  2. Computer Code Provides Detailed Predictions of Highly Charged Ions in Water (Investigating Iron Ions)
  3. Scientists connect previous studies on electron transport in hematite (Grow Iron, Slow Pollution)
  4. Suppression of uranium release to groundwater by phosphate and calcium (Water Savings)
  5. EMSL NMR tools rewrite the book on metal centers within metalloproteins (At the Center of it All)

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
  • Computing: Data File Storage (Aurora)
Cowley, David E
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 Steward (GVL): Erich Vorpagel | , 509-371-6448
Computing Capability Steward (HPC Operations): David Cowley | , 509-371-6471
Computing Capability Steward (MS3): Bert deJong | , 509/371-6476