William R. Wiley Environmental Molecular Sciences Laboratory

1. William R. WileyEnvironmental Molecular Sciences Laboratory J. W. (Bill) Rogers, Jr. Allison A. Campbell April 30, 2003

2. Overview • EMSL – the first five years • Scientific Highlights (FY02-03) • The EMSL Peer Review, Action Plan, User Model • Increasing the Scientific Impact of the User Program 2

3. Wiley’s vision: An innovative multipurpose user facility providing “synergism between the physical, mathematical, and life sciences.” National User Facility Dr. William R. Wiley, Director of PNNL 1984-1994. EMSL is located in Richland, Washington. • Signature Characteristics • Integration of theory, modeling, and simulation with experiment. • Multidisciplinary teams and collaborative mode of operation to solve major scientific problems of interest to DOE and the nation. • Teams who develop extraordinary tools and methodologies. • EMSL’s Mission • To provide advanced experimental and computational resources to scientists engaged in fundamental research on the physical, chemical, and biological processes that underpin environmental and other critical scientific issues. 3

4. FTEs Headcount 250 208 200 148 150 100 50 0 FY98 FY99 FY00 FY01 FY02 $12 FY98 FY99 $10 1994 FY00 $8 FY01 FY02 Millions $6 1189 1160 $4 355 $2 283 196 $0 EM NN NIH BES BER Other ASCR Private EMSL 1998-2002 • Growth in scientific staff • Establishment of EMSL scientific programs • Establishment of a user program and user base 4

5. International Use (FY01) HA US Universities US Industry Other Government Labs US Universities US Industry Other Government Labs • United States Use (FY01) EMSL User Demographics • 5500 users (FY98-02) • 2000 user projects (FY98-02) 5

6. Extraordinary Tools and Staff • EMSL Facilities • Chemistry and Physics of Complex Systems • Environmental Spectroscopy & Biogeochemistry • High Field Magnetic Resonance • High Performance Mass Spectrometry • Interfacial & Nanoscale Science • Molecular Science Computing • Support • Computer and Network Services • Instrument Development Laboratory • User Services & Outreach 6

7. Scientific Impact (1998–2002) • 1293 Publications • 615 Pubs (Staff) • 678 Pubs (User) • 1108 Invited Lectures • 92 Conferences Organized • 20 Members on Editorial Boards • 28 University Affiliations • 27 Professional Society Awards • 8 Professional Society Fellowships • 4 major ACS Awards (2 Staff, 2 User) 7

8. Science Thrusts • Including • Advanced Computational Methods • Chemical Physics • Nanoscience • Oxide Chemistry • Proteomics • Structural Biology • Subsurface Science 8

9. Research Accomplishments Determination of the structure of the BRCA1-BARD1 ring domains. Mapping of mutations that predispose cancer onto these structures. Underway are NMR studies with larger assemblies of protein complexes such as UBCH7-BRCA1-BARD1. Highlight – Breast Cancer Tumor Suppressor Protein Interactions Determining the Structure of the BRCA1-BARD1 Heterodimeric Ring-Ring complex Peter Brzovic and Rachel Klevit University of Washington Peter S. Brzovic¹, Ponni Rajagopal¹, David W. Hoyt², Mary-Claire King3 , and Rachel E. Klevit¹, “Structure of a BRCA1-BARD1 heterodimeric RING-RING complex”, Nature Structural Biology, 8 (10), p. 833-837, (2001). EMSL’s NMR’s and staff provided the crucial structural information in these protein-protein interactions 9

10. Research Accomplishments Development of Accurate Mass Tag approach. Development of new high throughput system Comparative 2-D display for D. radiodurans 3000 A 2000 Molecular Weight 1000 600 150 300 450 Time Highlight – Proteomics Providing new insights into biological systems through the global characterization of proteomes Deinococcus radiodurans • Over 80% of the proteome characterized • Most extensive global proteomic characterization of any organism to date Prototype laboratory for proteomics “production” operations “Global Analysis of the Deinococcus radiodurans R1 Proteome using Accurate Mass Tags,” Lipton, Smith, et. al., PNAS 99 (2002) 11049-11054. 10

11. Heme Water / Protein a D = 2 1 o p D = 10 s r d 1 Surface plane r 2 h e m m a g D = 9 D = 9 a op op 2 h e m m a g D = 25 D = 10 s s Integration of theory and experiment is one of the signature characteristics of EMSL. Highlight - Microbial Electron Transfer to Oxide Surfaces Effects of surface structure on the electron transfer kinetics In collaboration with Andy Neal at SREL • Research Accomplishment • Ab initio calculations of the electron transfer rate from a model outer-membrane cytochrome to Fe(III)-oxide surfaces predicts a strong rate dependence on the surface atomic structure, in agreement with experimental data. R = r1 + r2 Neal AL, Rosso KM, Geesey GG, Gorby YA, and Little BJ (in press), Geochimica et Cosmochimica Acta 11

12. Results support a multi-$M decision on the need for corrective actions in the B-tank farm complex before commencement of waste retrieval. Highlight - Subsurface Science Bringing Fundamental Science to Hanford Clean-up Decisions: Understanding uranium geochemistry in Hanford tanks and it’s impact on the groundwater(EM-40, EMSP) EMSL staff and Users • Research Accomplishments • Demonstrated that soluble U-bicarbonate precipitated as U-silicates. • Results will aid in determining waste-sediment reaction sequences that lead to current in-ground speciation. • Associated experiments and modeling will enable defensible predictions of future migration. 12

13. EMSL Peer Review (11/01) &Action Plan (5/02) • Develop an optimal model for user facility operations…benchmarking • Establish scientific challenges areas… • Attract high visibility Users to EMSL. • Maintain EMSL at state-of-the-art. 13

14. Collaborative Access Teams User Advisory Committee William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) J. W. Rogers, Jr., Director Scientific Advisory Committee Associate Director for User Administration MJ (Marty) Peterson Associate Director for Scientific Resources AA (Allison) Campbell MSCF Visualization and User Services DR (Don) Jones, TL User Services and Outreach JC (Julia) White, Program Mgr. High Field NMR Facility DW (Dave) Hoyt, TL Operations/Facilities ML (Monty) Rosbach, Ops Mgr. MSCF Operations RS (Scott) Studham, TL Computer and Network Services VR (Vickie) Birkenthal, TL High Performance Mass Spec Facility HR (Harold) Udseth, TL Instrument Development Laboratory GA (Gordon) Anderson, TL Molecular Sciences Software Facility TL (Theresa) Windus, TL Collaborative Access Team Leads Environmental Spectroscopy and Biogeochemistry Facility NS (Nancy) Foster-Mills, TL Interfacial and Nanoscience Facility S (Theva) Thevuthasan, TL Chemistry and Physics of Complex Systems SD (Steve) Colson, Acting TL 14

15. Grand Challenges Subsur. Sci Atm. Chem. Water Catalysis Biology X X X X X X MSCF NMR MS Interfacial & Nanoscale Science Envir Spectroscopy & Biogeochemistry Physics/Chemistry Complex Systems X X X X X X X X X X X X X X X X X X X X X X X X X X Scientific Grand Challenges “A coordinated, multi-investigator research effort to resolve a challenging scientific issue not accessible to the single investigator” • Alignment of grand challenges with resources and capabilities • Build and engage user communities around these challenges • Development of new capabilities to support grand challenges 15

16. The Mineral-Microbe Interface Fe(III) Oxide Associations with Shewanella putrefaciens CN32 • Microorganisms influence their environment through energy and chemical transfer across a complex biologic-solvent-mineral interface • The molecular workings and linkages across the interface are unknown and span disciplines of microbiology and geochemistry • Defining the molecular “hand-shake” across the interface is a major challenge Hematite Nanogoethite from Glasauer et al., 2001 16

17. Subsurface Challenge The integration of molecular geochemistry, microbiology, physics, mathematics, and computer science to understand complex biogeochemical systems • Challenge • Molecular Basis for Electron Transfer at the Microbe-Mineral Interface • EMSL Strengths • Microbial systems expertise. • Laser-based environmental spectroscopy. • Mossbauer and electron paramagnetic resonance spectroscopy. • Scanning tunneling and atomic force microscopies. • Multi-fluid flow/transport cells. • Geochemistry molecular modeling and simulation. 17

18. Molecular Crowding Cells are full of molecular machines. Biomolecules inside cells are concentrated (~400 mg/ml) Trends in Biochemical Sciences 18

19. FPG Biology Challenge The integration of molecular biology, biochemistry, physics, mathematics, and computer science to understand complex biological systems • Challenge • Understanding molecular crowding? • EMSL Strengths • Integrated, systems approach. • High throughput proteomics. • Imaging techniques to study cell signaling pathways. • NMR and structural biology. • Computational modeling and simulations. • Microbial systems expertise. 19

20. Attracting Leading Scientists Mario Molina, MIT EMSL User – Mexico City Municipal Area Air Pollution Study Barbara Finlayson-Pitts and Jim Pitts, UC Irvine EMSL User & Sabbatical Visitor - Laboratory studies of atmospheric processing of sea salt. J. Mike White, UT-Austin EMSL User & Sabbatical Visitor - Probing the origin of the photo-induced hydrophilicity on TiO2. 20

21. Increase the impact of the user program Strengthen and grow EMSL’s user communities Attract leading scientists as users Build and engage user communities around science challenges Maintain and strengthen our practice of cross-disciplinary teamwork coupling theory with experiment Maintain EMSL at the state-of-the-art Continually upgrade computational and instrument tools Recruit, retain, maintain, and develop world-class staff Develop new capabilities in support of scientific challenges Maximize Scientific Impact of User Program Key Elements for Success 21