Strategies of Explanatory Abstraction in Molecular Systems ...
Molecular Surface Abstraction
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Transcript of Molecular Surface Abstraction
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Molecular Surface Abstraction
Greg CiprianoAdvised by Michael Gleicher and George N. Phillips Jr.
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Proteins: a quick primer
Ribonuclease (1M07)
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Proteins: a quick primer
Ribonuclease (1M07)
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Proteins: a quick primer
Ribonuclease (1M07)
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Proteins: a quick primer
Ribonuclease (1M07)
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Proteins: a quick primer
Ribonuclease (1M07)
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Proteins: a quick primer
Ribonuclease (1M07)
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Lock and Key Metaphor
Proteins and their ligands have complementary• Shape• Charge• ...
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How scientists currently look at molecular surfaces
Porin (2POR)
See the hole?
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Yet another abstraction
Abstracted ribbon representation.
Confusing stick-and-ball model
Adenylate Kinase (1ANK)
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Our surface abstraction
Porin (2POR)
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Surface Abstraction: Geometry
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Surface Abstraction: Fields
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Surface Abstraction: Combined
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Visualization
Onconase (1M07)
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Visualization
Glutathione S-transferase (1GLQ)
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Crystal Contact Analysis
Myoglobin (1JW8)
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Crystal Contact Analysis
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Morphological Study
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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
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Thank You!