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The Role of Computation and Informatics in Nanomedicine

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Existing Work in Computation and Informatics. Supercomputing facilities (LBNL, Oak Ridge, PNNL... Inter-agency cooperation ... – PowerPoint PPT presentation

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Title: The Role of Computation and Informatics in Nanomedicine


1
The Role of Computation and Informatics in
Nanomedicine
  • Enabling technology
  • (Computation) Prediction/analysis of molecules to
    cells and beyond
  • (Informatics) Databases can feed into computation
  • Understanding molecular basis of disease
  • Predict/analyze molecular interactions
  • Computational screening (drug, material,
    interface, genetic)
  • Develop and explore underlying biophysical/mechani
    stic properties and theories

2
Barriers in Computation and Informatics
  • Interface of theory and practice
  • Scale of calculations
  • Accuracy of calculations
  • Complexity and size of molecules, systems, cells
    and tissues
  • Diversity of data types
  • Prediction vs. analysis

3
Existing Work in Computation and Informatics
  • Supercomputing facilities (LBNL, Oak Ridge,
    PNNL)
  • Individual computing facilities
  • Distributed computing (TIGRE, TeraGrid)
  • Technology Centers
  • Hardware centers
  • Software centers
  • O, CHARM, AMBER, EMAN, MODELLER, Arachane, PhD,
    ClustalW
  • Database centers
  • Genebank, UniProt, PDB, EBI EMDB

4
Computation and Informatics Action Items
  • Inter-agency cooperation
  • Biology gets 1/3 of NSF funding, but proposed
    cap would limit NSF computational hours to 10
    for NIH sponsored research
  • Experimental and computational interactions
  • Access to hardware, software and database centers
  • Meso-scale modeling
  • Identify meso-scale units and interactions for
    modeling
  • Need funding for 20 years (as recommended by the
    NP Targeting group)
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