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Cyber Activities in the NSF Chemistry Division Celeste M. Rohlfing March 9, 2006.

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Presentation on theme: "Cyber Activities in the NSF Chemistry Division Celeste M. Rohlfing March 9, 2006."— Presentation transcript:

1 Cyber Activities in the NSF Chemistry Division Celeste M. Rohlfing March 9, 2006

2 Context of CHE Cyber Investments Community developed under NSF’s Information Technology Research (ITR) program (FY00-04) Cyber activities already nascent in CHE individual investigator and group grants Community guidance sought in 4/04 MPS Cyberscience Workshop and 10/04 CHE Cyber- Enabled Chemistry Workshop

3 ITR: Computational Science & Engineering On-Line (T. Troung, Utah)

4 Individual Investigator: Worldwide Grid Computing (V. Pande, Stanford) Folding@Home People donate their idle computer time They visit the website, download, & run the software Very powerful over 100,000 CPUs more powerful than all NSF supercomputer centers combined

5 CHE Workshop Charge 10/04 Identify chemical science problems (“cyber-science” drivers) that will be most impacted by investments in cyberinfrastructure (e.g., fast/cheap computers, global/grid networking, digital databases/libraries) Specify the infrastructure needs (hardware, software, middleware, personnel, long-term support, etc.) Inform CHE about challenges, both near-term opportunities and long-range transformative activities

6 Science Drivers Multiscale modeling including high-dimension, chemical- accuracy potential energy surfaces Real-time feedback to control of reacting systems monitored by sensor technology Prediction of optimal experiments (lower cost of discovery and process design) Validation of computational models vs. experimental data, and vice versa

7 Cyber-Enabled Challenges New paradigm for information flow (transparent resource sharing such as data grids rather than centrally stored data bases; workflow management tools) New paradigm for shared instrumentation (“remote chemistry”) including broadening participation Interfacing data and software across disciplines (“interoperability”), and development of cyber collaboration tools (e.g., e-notebooks)

8 Workshop Feedback Strong support for continuation of capacity computing, via “NSF Supercomputer Centers” and follow-on’s Explicitly include cyber in new & updated solicitations Budgetary support for programmers/software engineers, and code maintenance 5-year award duration (theoretical model  computational algorithms  community application code, e.g.)

9 CHE Response to Workshop Solicitations: NSF 05-555; 06-512; FY07 & beyond Cyber incorporated into existing solicitations as they are revised C&E News editorial in 3/05 Chemistry Division cyber website launched 4/05 (

10 CHE Response to Workshop Dear Colleague letter in 4/05 Active role in MPS & NSF cyber plans and activities Cyber-Enabled Chemistry symposium at Fall 2006 ACS National Meeting in San Francisco

11 CHE FY05 & FY06 Solicitations  FY05 competition: 4 awards, $10M; details in C&EN feature article 10/17/05  FY06 competition: proposals due 03/01/06  Cyberinfrastructure for Next-Generation Biomolecular Modeling  Tools for Ab Initio Molecular Dynamics and Simulation Analysis  Developing Collaboratory Tools to Facilitate Multi-Disciplinary, Multi-Scale Research in Environmental Molecular Sciences  Process Informatics for Chemical Reaction Systems

12 PrIMe Data Library Trial Mechanism Sensitivity Analysis Statistical Surrogates Optimization Data Collaboration Validation Thermochemical and rate data Training targets Best current model Validation targets    PrIMe Data Depository New paradigm for generation of predictive kinetic models, i.e., models with quantified uncertainty Analysis of the entire data available Assures dataset consistency Dynamic generation of predictive models based on the entire dataset Determine which data have the largest impact on the model accuracy and consistency Identify which experiment/theory is to perform that will have the highest impact    Community Review Process Informatics Model (PrIMe) Community Submission Community Use CHE-0535542 (M. Frenklach et al., UC-Berkeley)

13 Computer simulation can now predict chemical reaction dynamics, even in challenging cases where chemistry is initiated by light absorption. So far, this capability has been reserved for experts in the field. This project will accelerate widespread application of this technology by creating user-friendly tools aimed at non-experts and experimentalists. This will enable rapid design and interpretation of new experiments and computational design of molecular systems. These tools will also make applications by experts easier through standardization and automation of simulation management and analysis. Ab Initio Molecular Dynamics & Simulation Analysis Tools CHE-0535640 (T. Martínez et al., U. Illinois) Images created by H. Hudock & T. J. Martínez; Experimental data from A. Stolow & S. Ullrich Comparison of theoretical and experimental transient signals following photoexcitation of thymine (a component of DNA). Experiments provide information about the relevant timescales, but the simulations add detailed information about the molecular mechanisms of DNA photodamage. Simulations like these will become routine with the tools being developed in this project. Expt AIMD

14 Cyberinfrastructure for Next- Generation Biomolecular Modeling CHE-0535710 (T. Head-Gordon et al., UC-Berkeley) Proposed efforts:  improved theoretical model infrastructure for the biomolecular simulation community  extensive validation of a recently introduced polarizable protein & water force field, AMOEBA, that is formulated in the molecular mechanics and software package, TINKER  hardened implementation of AMOEBA in software packages that write critical software components in assembly for Pentium systems (e.g., GROMACS)  development of similar strategies for fast simulation codes in TINKER, which has 30,000 users Number of downloads of the complete TINKER software distribution from public introduction in April 1996 through April 2005, and filtered to remove Washington U. access and multiple access from individual Internet subdomains during a calendar month

15 Collaboratory Tools to Facilitate Multi- Disciplinary, Multi-Scale Research in Environmental Molecular Sciences CHE-0535656 (K. Mueller et al., Penn. State U.) Cyberinfrastructure tools will be designed to enable and promote multi- disciplinary, multi-scale research in environmental molecular sciences. Tool development by information scientists will be validated and augmented with design feedback from chemists and geochemists. Intelligent data management and use will streamline the process of discovery as information is provided in context while maximizing connectivity among methodologies and disciplines. Ultimately, we will implement a system to provide seamless access to multiple databases and digital libraries for the end user.

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