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