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

O c t

• b

e r N

• v

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

Plan to Finish

Friday, October 18, 2018 Anthony Quartararo Pentelute Lab

1

Plan to finish: Milestones

1) Screen against multiple targets Library of 106 precision synthetic polymers Condition (target) 2) Sequence ID (mass spec) Relative intensity (from MS)

1.0

Sequence

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 108, approaching diversities of molecular biology-based screening

approaches

• 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

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