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!