Plan to Finish Nathan Ricke Van Voorhis Group HFB-DMET Research - PowerPoint PPT Presentation

Plan to Finish Nathan Ricke Van Voorhis Group

HFB-DMET Research Goals: • Write Fock-space FCI Code • Implement Hartree-Fock Bogoliubov Theory with Bootstrap Embedding Project Goals: • Summarize performance of HFB- BET in a journal article

Catalysis Research Goals: • Refine model for predicting intermediate energies • Create classifier for identifying active sites • Incorporate transition state information into screening process Project Goals: • Summarize automated catalysis discovery in 1-2 papers • Summarize transition state predictions in 1 paper

Timeline N D F o e O J e v c a c e e b M n t m m r o u u a A M b b b a a r p c a e e e r r r h y y i y r r r l Disorder, Genetic Algorithms Catalysis Paper 2 Refine Catalysis Catalysis Paper 1 HFB-BET Paper HFB-BET Fock-FCI Code Thesis Defense TS Paper Prepare Interview Seminar Transition States

Plan to Finish Friday, October 18, 2018 Anthony Quartararo Pentelute Lab 1

Plan to finish: Milestones Milestone 1: Validate putative binders identified from solution screens Perform Bio-Layer Interferometry and fluorescence polarization to determine affinities of • each interaction Milestone 2: Investigate the practical limit of library sizes Expand library sizes to 10 8 , approaching diversities of molecular biology-based screening • approaches o Demonstrate successful isolation and sequencing of positive controls Milestone 3: Extend screening platform to whole cells/whole cell lysates Identify binders to whole RBCs as proof-of-concept • • Identify binders to proteins isolated from native environments Milestone 4: Multiplex screening to pan against multiple targets in parallel Demonstrate parallel screening against of up to 10 protein targets at once • Condition (target) 1) Screen against 0 Relative multiple targets Sequence intensity Library of 10 6 (from MS) 2) Sequence ID 1.0 precision synthetic (mass spec) polymers

Plan to finish: timeline Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec Jan Feb Mar Apr May Year: 2018 2019 Binding validation studies Expand library diversity Whole cell/lysate screening Multiplex screening Write up paper on de novo solution screening Write up paper on whole cell/lysate screening Thesis writing Thesis defense