Crystallizing Topology in Molecular Visualizations Thomas J Peters

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

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

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 - CO 2

The Innovative Visualization Opportunity Example: Carbon Freeze Zone (CFZ) CARBON DIOXIDE - CO 2

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO 2 Excited State Tim

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO 2 Excited State Tim Hunter & Exxon. Mobil

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO 2 Frozen State Tim

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO 2 Frozen State Tim Hunter & Exxon. Mobil

The Interpolative Animation Process CFZ - CARBON DIOXIDE - CO 2 Tim Hunter &

The Interpolative Animation Process CFZ - CARBON DIOXIDE - CO 2 Tim Hunter & Exxon. Mobil

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO 2 Excited State Tim

The Innovative Visualization Opportunity CFZ - CARBON DIOXIDE - CO 2 Excited State Tim Hunter & Exxon. Mobil Frozen State

CFZ - CARBON DIOXIDE - CO 2 - Formation Tim Hunter & Exxon. Mobil

CFZ - CARBON DIOXIDE - CO 2 - Formation Tim Hunter & Exxon. Mobil

Innovative Visualizations - Inno. VIZ Time and Topology Protein folding Data Volume Visualize in

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

Crossings vs. symmetry & analysis.

Crossings vs. symmetry & analysis.

Bisceglio, Peters, Roulier, Sequin, CAGD 2011

Bisceglio, Peters, Roulier, Sequin, CAGD 2011

Ji Li -- Dissertation 2012 (? ) Sound theory for ambient isotopic PL approximation

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. 10 M atoms for items in PDB

Data Reduction High degree for `big’ molecules. 10 M 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

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

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-1053077 NSF VR Lab & GOALI CMMI –

Acknowledgements: $$$ • • NSF EAGER, CMMI-1053077 NSF VR Lab & GOALI CMMI – 0923158. NSF SBIR: TEA, IIP -0810023 NSF SGER: Computational Topology for Surface Approximation, FMM - 0429477. • IBM Faculty & Doctoral Awards & time. • Tim Hunter with Exxon. Mobil • Investigator’s responsibility, not sponsors’.

Acknowledgements: Images § www. knotplot. com § http: //domino. research. ibm. com/comm/pr. nsf/pages/rscd. bluegene-picaa.

Acknowledgements: Images § www. knotplot. com § http: //domino. research. ibm. com/comm/pr. nsf/pages/rscd. bluegene-picaa. html § www. bangor. ac. uk/cpm/sculmath/movimm. htm

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