Crystallizing Topology in Molecular Visualizations Thomas J. Peters, Ph.D. Professor of Computer Science and Engineering Professor of Mathematics Digital.

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Presentation transcript:

Crystallizing Topology in Molecular Visualizations Thomas J. Peters, Ph.D. Professor of Computer Science and Engineering Professor of Mathematics Digital Media Center with T. Hunter, K. Marinelli, D. Marsh University of Connecticut

Two Examples 1.Carbon freezing: high definition for insight 2. Macromolecular knotting View to unify approaches to enhance discovery.

The Innovative Visualization Opportunity Example: Carbon Freeze Zone (CFZ) CARBON DIOXIDE - CO2

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO2 Excited State Tim Hunter & ExxonMobil

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO2 Frozen State Tim Hunter & ExxonMobil

The Interpolative Animation Process CFZ - CARBON DIOXIDE - CO2 Tim Hunter & ExxonMobil

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO2 Excited State Frozen State Tim Hunter & ExxonMobil

CFZ - CARBON DIOXIDE - CO2 - Formation Tim Hunter & ExxonMobil

Time and Topology Protein folding Data Volume Visualize in real time ! Geometry Slow with errors Topology Fast & correct – but scale? Versus K. E. Jordan (IBM), L. E. Miller (UConn), E.L.F. Moore (UConn), T. J. Peters (UConn), A. C. Russell (UConn) Innovative Visualizations - InnoVIZ

Crossings vs. symmetry & analysis.

Bisceglio, Peters, Roulier, Sequin, CAGD 2011

Ji Li -- Dissertation 2012 (?) Sound theory for ambient isotopic PL approximation for Bezier curves of degree n. Knot theory was key foundation. High degree for `big’ molecules. Now scale & accelerate.

Data Reduction High degree for `big’ molecules. 10M atoms for items in PDB Approximate by smooth curve, within user-supplied error bounds.

What is Digital Media?  Digital Media Alliance of Florida: “The creative convergence of digital arts, science, technology and business for human expression, communication, social interaction and education” New Digital Media Center at UConn

Artifacts? The Need for Verifiable Visualization –Kirby and Silva, IEEE CG&A, 08 –What confidence (or error measures) can be assigned to a computer-based prediction of a complex event? –CFD: colorful faulty dynamics “Primarily, don’t introduce artifacts.” Topology Verification for Isosurface Extraction, Etiene, T. Nonato, L., Scheidegger, C., Tierny, J., Peters, T., Pascucci, V., Kirby, R., Silva, C., IEEE, TVCG 2011

Acknowledgements:$$$ NSF EAGER, CMMI NSF VR Lab & GOALI CMMI – NSF SBIR: TEA, IIP NSF SGER: Computational Topology for Surface Approximation, FMM IBM Faculty & Doctoral Awards & time. Tim Hunter with ExxonMobil Investigator’s responsibility, not sponsors’.

Acknowledgements: Images   bluegene-picaa.html bluegene-picaa.html 