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Table 8. Computing Roadmap: Facility for Production and Characterization of Proteins and Molecular Tags (acronyms)

Topic

Research, Design, and Development

Demonstration: Pilots and Modular Deployment

Integration and Production Deployment

LIMS and Workflow Management

Participate in GTL cross-facility LIMS working group

Available LIMS technologies

Process description for LIMS system

Crosscutting research into global workflow management systems

Expert system approaches to guiding production protocols

Prototype production design strategy system

Prototype protein production LIMS system

Prototype biochemical characterization LIMS system

Workflow management system for production and characterization

Process simulation for facility workflow

Production design

Protein production LIMS system

Biochemical characterization LIMS system

Data Capture and Archiving

Participate in GTL cross-facility working group for data representation and standards

Data models for process metadata and biophysical characterization data

Technologies for large-scale storage and retrieval

Preliminary designs for databases

Prototype storage archives

Prototype user-access environments

Archives for key large-scale data types (e.g., biophysical characterization data)

Archives linked to this facility's community databases and other GTL data resources

Archives for microbial genome annotation with partners

Data Analysis and Reduction

Participate in GTL cross-facility working group for data analysis and reduction

Algorithmic methods for biophysical characterization modalities

Grid and high-performance algorithm codes

Design for biophysical characterization tools library

Prototype biophysical characterization tools library

Prototype analysis grid for biophysical characterization, with partners

Analysis tools linked to data archives

Large-scale annotation systems with partners

Production-analysis pipeline for biophysical characterization on grid and high-performance platforms

Library with production-analysis codes

Analysis tools pipeline linked to end-user problem-solving environments

Modeling and Simulation

Participate in GTL cross-facility working group for modeling and simulation

Existing technologies explored for protein-fold prediction

Technologies explored for low-resolution modeling from scattering data

Genome-scale protein-fold prediction, with partners

Prototype code for protein modeling from scatting data

Production pipeline and end-user interfaces for genome-scale fold prediction

Production codes for scattering-data modeling

Community Data Resource

Participate in GTL cross-facility working group for serving community data

Data-modeling representations and design for databases: protein and reagent catalog, protein biophysical characterization, protein-production methods, and protocols

Prototype database

End-user query and visualization environments

Databases integrated with other GTL resources and databases

Production databases and mature end-user environments

Integration with other GTL data resources

Integration with other community protein-data resources

Computing Infrastructure

Participate in GTL cross-cutting working group for computing infrastructure

Analysis, storage, and networking requirements for protein production facility

Grid and high-performance approaches for large-scale data analysis for biophysical characterizations and establish requirements

Hardware solutions for large-scale archival storage

Networking requirements for large-scale grid-based biophysical data analysis

Production-scale computational analysis systems

Web server network for data archives and workflow systems

Servers for community data archive databases