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Molecular Science Computing FacilityComputational Grand Challenge Applications Projects
The Molecular Science Computing Facility annually solicits proposals for allocations of computer time for Computational Grand Challenge Applications (CGCA) projects in environmental molecular science basic and applied research areas that address the environmental problems and research needs 
facing the U.S. Department of Energy (DOE) and the nation. CGCA projects can be proposed for periods of one to three years, depending on the scope of the research. Potential research areas of interest for CGCA project proposals are described in the EMSL Research Areas overview. Project proposals are selected and awarded MSCF computer resource allocations based upon the results of external scientific peer reviews.
Current Projects
| Title | Project | Research Area |
PI | Affiliation | Members | FY07 Allocation |
Reports |
|---|---|---|---|---|---|---|---|
| Nucleation, Growth and Evaporation Rates of Aerosols | 20498 | Chemistry | Theresa L. Windus | Iowa State University | 3 | 1,200,000 | Summary Highlights |
| Hydrogen Bonding In Inhomogeneous Environments | 20499 | Biological and Life Sciences | Michael E. Green | City College of New York | 5 | 80,000 | Summary Highlights |
| Absorption and Emission of Radiation in Materials | 20500 | Materials Sciences | L. Rene Corrales | University of Arizona | 7 | 275,000 | Summary Highlights |
| Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes | 20691 | Chemistry | David A. Dixon | University of Alabama, Tuscaloosa | 17 | 1,200,000 | Summary Highlights |
| Computational Study of Protein-Protein Interaction Dynamics at Single Molecule Level | 20693 | Chemistry | Jin Wang | State University of New York at Stony Brook | 3 | 80,000 | Summary Highlights |
| Accurate ab initio Determinations of Thermochemistry of Novel Molecular Radicals, Cations and Neutrals of Relevance to Combustion, Environmental, and Atmospheric Chemistry | 20891 | Chemistry | Cheuk-Yiu Ng | University of California, Davis | 3 | 80,000 | Summary Highlights |
| Capture and Reduction of Metal Ions out of the Environment by Biomolecular Systems | 20892 | Chemistry | Roberto D. Lins | Pacific Northwest National Laboratory | 6 | 600,000 | Summary Highlights |
| Computational Chemical Dynamics of Complex Systems | 20893 | Chemistry | Donald G. Truhlar | University of Minnesota | 26 | 1,000,000 | Summary Highlights |
| Correlation of Structure and Function of Zinc Metalloproteins Via a Combined NMR/Molecular Theory Approach | 20894 | Biological and Life Sciences | Andrew S. Lipton | Pacific Northwest National Laboratory | 6 | 180,000 | Summary Highlights |
| Advanced Peta-Scale Molecular Dynamics Simulations | 20895 | Biological and Life Sciences | T. P. Straatsma | Pacific Northwest National Laboratory | 10 | 300,000 | Summary Highlights |
| Complex Enzymatic Reactions | 20896 | Biological and Life Sciences | Volkhard Helms | Saarland University, Germany | 5 | 1,200,000 | Summary Highlights |
| Interfaces and Interactions: Non-ideal Behavior of Biological Molecules | 20898 | Chemistry | Bernard M. Pettitt | University of Houston | 5 | 1,300,000 | Summary Highlights |
| Molecular Computational Studies in Geochemistry and Environmental Chemistry | 20900 | Earth Sciences | James R. Rustad | University of California, Davis | 10 | 400,000 | Summary Highlights |
| Reliable Electronic Structure Prediction of Molecular Properties | 20901 | Chemistry | Sotiris S. Xantheas | Pacific Northwest National Laboratory | 10 | 100,000 | Summary Highlights |
| First Principles Multiscale Analysis of Biochemical Processes: Signal Transduction and Spectroscopic Analysis of Local Structure-Folding Relations in Membrane Proteins | 20904 | Biological and Life Sciences | John H. Weare | University of California, San Diego | 16 | 100,000 | Summary Highlights |
| Scaling Up for Large Metagenomic Computations with ScalaBLAST | 20905 | Biological and Life Sciences | Philip Hugenholtz | Joint Genome Institute | 9 | 800,000 | Summary Highlights |
| Nanostructure Formation, Aggregation, and Reactivity | 3564a | Chemistry | Larry Curtiss | Argonne National Laboratory | 17 | 700,000 | Summary Highlights |
| Enabling Quantitatively Predictive Understanding of Multifluid Flow and Multicomponent Biogeochemical Reactive Transport in Complex, Subsurface Systems | 3573a | Environmental Sciences | Steve B. Yabusaki | Pacific Northwest National Laboratory | 15 | 1,000 | Summary Highlights |
| Structure and Recognition in Microbial Membranes, Proteins, and DNA | 9593 | Biological and Life Sciences | T.P. Straatsma | Pacific Northwest National Laboratory | 10 | 1,050,000 | Summary Highlights |
| New Theoretical Developments and Computational Studies of Complex Processes in Environmental Chemistry, Waste Containment, and Biochemistry | 9597 | Materials Sciences | L. Rene Corrales | Pacific Northwest National Laboratory | 9 | 500,000 | Summary Highlights |
| Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements | 9598 | Chemistry | Wibe A. de Jong | Environmental Molecular Sciences Laboratory | 13 | 800,000 | Summary Highlights |
| Computational Design of Materials for Hydrogen Storage | 9601 | Materials Sciences | Hannes Jonsson | University of Washington | 11 | 900,000 | Summary Highlights |
| Bioinformatics Tools to Define the Proteomic State of the Cell | 9603 | Biological and Life Sciences | William R. Cannon | Pacific Northwest National Laboratory | 7 | 100,000 | Summary Highlights |
Completed Projects
- [ Highlights ] [ Summary ] Complex Enzymatic Reactions Studied by Molecular Modeling and Electronic Structure Calculations:
- [ Highlights ] [ Summary ] Superparameterization: A New Paradigm for Climate Modeling:
- [ Highlights ] [ Summary ] Molecular Computational Studies In Environmental Chemistry, Geochemistry, and Biogeochemistry:
- [ Highlights ] [ Summary ] Reliable Electronic Structure Prediction of Molecular Properties:
- [ Highlights ] [ Summary ] Computational Design of Catalysts: The Control of Chemical Transformation:
- [ Highlights ] [ Summary ] Multiscale Modeling of Biochip Systems:
- [ Highlights ] [ Summary ] Image Processing, Modeling and Simulation of Complex Biological Systems Using Volume Filling and Boundary Fitted Mesh Based Methods:
- [ Highlights ] [ Summary ] Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals:
- [ Highlights ] [ Summary ] Immobilization of Radionuclides in Oxides:
- [ Final Report ] [ Highlights ] [ Summary ] A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere:
- [ Final Report ] [ Highlights ] [ Summary ] Biomolecular Simulation of Base Excision Repair and Protein Signaling:
- [ Highlights ] [ Summary ] Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater:
- [ Final Report ] [ Highlights ] [ Summary ] Multiscale Computations of Molecular Assemblies:
- [ Final Report ] [ Highlights ] [ Summary ] Computational Studies in Molecular Geochemistry and Biogeochemistry:
- [ Final Report ] [ Highlights ] [ Summary ] Simulation of Climate Forcing by Aerosols:
- [ Final Report ] [ Highlights ] [ Summary ] First-Principles Methods for Predicting the Chemistry of Environmentally Relevant Systems:
- [ Final Report ] [ Highlights ] [ Summary ] A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere:
- [ Final Report ] [ Highlights ] [ Summary ] Computational Thermochemistry and Benchmarking of Reliable Methods:
- [ Final Report ] [ Highlights ] [ Summary ] Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides:
- [ Final Report ] [ Highlights ] [ Summary ] Mechanistic Process Modeling for Subsurface Remediation:
- [ Final Report ] [ Highlights ] [ Summary ] Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater:
- [ Final Report ] [ Highlights ] [ Summary ] Metal Oxides in Environmental Chemistry: