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Kent Kirshenbaum & Rich Bonneau
Friday, September 25, 2015, 02:30pm - 03:30pm
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Contact Hosts: Ken Dill & Alberto Perez
Kent Kirshenbaum, Department of Chemistry, Peptoid-Proteins
Rich Bonneau, Department of Biology, Systems Biology & Protein Modeling
NYU

"Folding Biomimetic Oligomers: Experiments Guided by Computation, Computation Guided by Experiment"

Chemists are now capable of developing synthetic heteropolymer systems that can recapitulate the sequence-structure-function relationships exhibited uniquely by biopolymers. We believe these efforts can be propelled by co-opting protein design algorithms to address the challenge of designing structured abiotic polymers. We will describe an ongoing collaboration between experimental and computational research groups that span two primary objectives:
·      Elucidating the conformational propensities of new peptidomimetic oligomers, nicknamed "foldamers"
·      Applying this understanding to the design of functional foldamers, including therapeutics and catalysts
To support these tasks, we have modified Rosetta, a robust protein design and structure prediction code base, to accommodate both non-canonical side chain and backbone chemistries. Our efforts include overhauls made to Rosetta's backbone representation, rotamer library, kinematics, and scoring procedures that enable the design of a variety of
oligomer types. We will highlight recent breakthroughs in the computation-assisted design of
·      Exotic mini-proteins with novel topologies and side chains
·      Folded "peptoid" oligomers composed of N-substituted glycine monomers
·     Abiotic oligomers that abrogate protein-protein interactions identified as elusive drug targets.
 
 
Location Lecture Hall 101