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Molecular Surface Abstraction

Greg Cipriano Advised by Michael Gleicher and George N. Phillips Jr. Molecular Surface Abstraction. Proteins: a quick primer. Ribonuclease (1M07). Proteins: a quick primer. Ribonuclease (1M07). Proteins: a quick primer. Ribonuclease (1M07). Proteins: a quick primer.

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Molecular Surface Abstraction

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  1. Greg Cipriano Advised by Michael Gleicher and George N. Phillips Jr. Molecular Surface Abstraction

  2. Proteins: a quick primer Ribonuclease (1M07)

  3. Proteins: a quick primer Ribonuclease (1M07)

  4. Proteins: a quick primer Ribonuclease (1M07)

  5. Proteins: a quick primer Ribonuclease (1M07)

  6. Proteins: a quick primer Ribonuclease (1M07)

  7. Proteins: a quick primer Ribonuclease (1M07)

  8. Lock and Key Metaphor Proteins and their ligands have complementary • Shape • Charge • ...

  9. How scientists currently look at molecular surfaces See the hole? Porin(2POR)

  10. Yet another abstraction AdenylateKinase (1ANK) Confusing stick-and-ball model Abstracted ribbon representation.

  11. Our surface abstraction Porin(2POR)

  12. Surface Abstraction:Geometry

  13. Surface Abstraction: Fields

  14. Surface Abstraction: Combined

  15. Visualization Onconase (1M07)‏

  16. Visualization Glutathione S-transferase(1GLQ)‏

  17. Crystal Contact Analysis Myoglobin(1JW8)‏

  18. Crystal Contact Analysis

  19. Morphological Study

  20. Conclusion Molecular surface abstraction: Preserves large-scale structure Complements existing visualizations Allows for quick assessment of complex surfaces Will allow for quicker computational surface analysis Thanks to CIBM grant NLM-5T15LM007359

  21. Thank You!

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