William R. Wiley Environmental Molecular Sciences Laboratory

William R. WileyEnvironmental Molecular Sciences

Laboratory

J. W. (Bill) Rogers, Jr.Allison A. Campbell

April 30, 2003

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OverviewOverview

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

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Dr. William R. Wiley, Director of PNNL 1984-1994. EMSL is located in Richland, Washington.

EMSL’s MissionTo 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.

Signature CharacteristicsIntegration 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.

National User FacilityNational User Facility

Wiley’s vision: An innovative multipurpose user facility providing “synergism between the physical, mathematical, and life sciences.”

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EMSL 1998-2002EMSL 1998-2002Growth in scientific staffEstablishment of EMSL scientific programsEstablishment of a user program and user base

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FY98 FY99 FY00 FY01 FY02

FTEs Headcount

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Industry PNNL Gov't Labs Academia Total Remote

FY98 FY99 FY00 FY01 FY02

1994

11891160

196

355283

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EMSL User DemographicsEMSL User Demographics

2000 user projects (FY98-02)

US UniversitiesUS IndustryOther Government Labs

US UniversitiesUS IndustryOther Government Labs

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United States Use (FY01)

International Use (FY01)

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5

10

15

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AmericasEuropeAsiaRussianAustralia

5500 users (FY98-02)

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Extraordinary Tools and StaffExtraordinary 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

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Scientific Impact Scientific Impact (1998–2002)(1998–2002)

1293 Publications 615 Pubs (Staff) 678 Pubs (User)

1108 Invited Lectures92 Conferences Organized20 Members on Editorial Boards28 University Affiliations27 Professional Society Awards 8 Professional Society Fellowships4 major ACS Awards (2 Staff, 2 User)

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Science Thrusts

IncludingAdvanced Computational

MethodsChemical PhysicsNanoscienceOxide ChemistryProteomicsStructural BiologySubsurface Science

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Highlight – Breast Cancer Tumor Suppressor Highlight – Breast Cancer Tumor Suppressor Protein InteractionsProtein Interactions

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.

Determining the Structure of the BRCA1-BARD1 Heterodimeric Ring-Ring complex

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).

Peter Brzovic and Rachel Klevit University of Washington

EMSL’s NMR’s and staff provided the crucial structural information in these protein-protein interactions

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Comparative 2-D display for Comparative 2-D display for D. radioduransD. radiodurans

Highlight – Proteomics Highlight – Proteomics Providing new insights into biological systems through

the global characterization of proteomes

“Global Analysis of the Deinococcus radiodurans R1 Proteome using Accurate Mass Tags,” Lipton, Smith, et. al., PNAS 99 (2002) 11049-11054.

Research Accomplishments Development of Accurate Mass

Tag approach. Development of new high

throughput system

Prototype laboratory for proteomics “production” operations

Deinococcus radioduransOver 80% of the proteome

characterizedMost extensive global proteomic

characterization of any organism to date

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Highlight - Microbial Electron Transfer to Highlight - Microbial Electron Transfer to Oxide SurfacesOxide Surfaces

Neal AL, Rosso KM, Geesey GG, Gorby YA, and Little BJ (in press), Geochimica et Cosmochimica Acta

Effects of surface structure on the electron transfer kinetics

R = r1 + r2

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.

a1

dr1

Heme

Surface plane

D = 2D = 10

op

s

op

s

D = 9D = 25

hem

hem

r2

a2

Water / Protein

op

s

D = 9D = 10

mag

mag

Integration of theory and experiment is one of the signature characteristics of

EMSL.

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Highlight - Subsurface ScienceHighlight - Subsurface Science

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.

EMSL staff and Users

Bringing Fundamental Science to Hanford Clean-up Decisions:Understanding uranium geochemistry in Hanford tanks and it’s impact on the

groundwater (EM-40, EMSP)

Results support a multi-$M decision on the need for corrective actions in the B-tank farm complex

before commencement of waste retrieval.

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EMSL Peer Review (11/01) &EMSL Peer Review (11/01) &Action Plan (5/02)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.

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William R. Wiley Environmental Molecular Sciences Laboratory (EMSL)

J. W. Rogers, Jr., Director

Associate Director for Scientific ResourcesAA (Allison) Campbell

Associate Director for User AdministrationMJ (Marty) Peterson

MSCF Visualization and User ServicesDR (Don) Jones, TL

High Performance Mass Spec FacilityHR (Harold) Udseth, TL

MSCF OperationsRS (Scott) Studham, TL

High Field NMR FacilityDW (Dave) Hoyt, TL

Chemistry and Physics of Complex SystemsSD (Steve) Colson, Acting TL

Environmental Spectroscopy and Biogeochemistry FacilityNS (Nancy) Foster-Mills, TL

Molecular Sciences Software FacilityTL (Theresa) Windus, TL

User Services and OutreachJC (Julia) White, Program Mgr.

Computer and Network ServicesVR (Vickie) Birkenthal, TL

Operations/FacilitiesML (Monty) Rosbach, Ops Mgr.

Collaborative Access Team

Leads

ScientificAdvisory

Committee

Collaborative Access Teams

User AdvisoryCommittee

Instrument Development LaboratoryGA (Gordon) Anderson, TL

Interfacial and Nanoscience FacilityS (Theva) Thevuthasan, TL

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Scientific Grand ChallengesScientific Grand Challenges

Alignment of grand challenges with resources and capabilities

Build and engage user communities around these challenges

Development of new capabilities to support grand challenges

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WaterBiology CatalysisSubsur.

SciAtm.

Chem.

MSCF

NMR

MS

Interfacial & Nanoscale Science

Envir Spectroscopy & Biogeochemistry

Physics/ChemistryComplex Systems

Grand Challenges

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“A coordinated, multi-investigator research effort to resolve a challenging scientific issue not accessible to the single investigator”

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Microorganisms influence their environment through energy and chemical transfer across a complex biologic-solvent-mineral interfaceThe molecular workings and linkages across the interface are unknown and span disciplines of microbiology and geochemistryDefining the molecular “hand-shake” across the interface is a major challenge

Hematite Nanogoethite

from Glasauer et al., 2001

The Mineral-Microbe InterfaceThe Mineral-Microbe Interface

Fe(III) Oxide Associations with Shewanella putrefaciens CN32

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Subsurface ChallengeSubsurface Challenge

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.

The integration of molecular geochemistry, microbiology, physics, mathematics, and computer science to understand complex

biogeochemical systems

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Trends in Biochemical Sciences

Cells are full of molecular machines.

Biomolecules inside cells are concentrated (~400 mg/ml)

Molecular CrowdingMolecular Crowding

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Biology ChallengeBiology Challenge

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.

The integration of molecular biology, biochemistry, physics, mathematics, and computer science to understand complex biological systems

FPG

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Attracting Leading ScientistsAttracting Leading Scientists

Mario Molina, MITEMSL User – Mexico City Municipal Area Air Pollution Study

J. Mike White, UT-AustinEMSL User & Sabbatical Visitor - Probing the origin of the photo-induced hydrophilicity on TiO2.

Barbara Finlayson-Pitts and Jim Pitts, UC IrvineEMSL User & Sabbatical Visitor - Laboratory studies of atmospheric processing of sea salt.

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Key Elements for SuccessKey Elements for Success

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 experimentMaintain 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