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The Role of Computation and Informatics in Nanomedicine

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

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The Role of Computation and Informatics in Nanomedicine

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  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/mechanistic 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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