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molecular-dynamics

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Title Date
Ookami Webinar 02/14/24
Request for Proposals for Anton 2 05/09/23

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Engagements

Re-engineering Lilly’s KisunlaTM into a novel antibody targeting IL13RA2 against GBM using AI-driven macromolecular modeling
Atrium Health Levine Cancer
  • Summary and objectives of the proposed experiments: 
  1. An initial research-based Ab (scFv47, discovered by our collaborator Dr. Balyasnikova) model, modeling Ab-Ag (IL13RA2 against GBM) protein complex, and identifying the binding sites (epitopes) using ROSETTA and AlphaFold2 multimer tools.
  2. Graft the CDRs of scFv (single-chain variable fragment) of antibody or Bispecific T cell engagers (BTEs) onto the template Ab, the framework of Lilly's Kisunla™ Ab drug.
  3. Modify, improve, and optimize the overall or full antibody protein structures using AI-driven macromolecule modeling (AlphaFold3).
  4. Explore single nucleotide polymorphism (SNP), pathogenic genetic variants and N-glycosylation of IL13RA2 (target) protein domain interacting with the Ab candidates among the patient population using ROSETTA software packages.
Status: In Progress

People with Expertise

Lisa Perez

Texas A&M University

Programs

SWEETER, ACCESS CSSN

Roles

research computing facilitator, cssn, Affinity Group Leader

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Expertise

Abdullah Al Maruf

Programs

CCMNet

Roles

student-facilitator, CCMNet

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Expertise

Paul Rulis

University of Missouri-Kansas City

Programs

Campus Champions

Roles

researcher/educator, research computing facilitator

Paul Rulis

Expertise

People with Interest

Feseha Abebe-Akele

Elizabeth City State University

Programs

CCMNet

Roles

mentor, researcher/educator, research computing facilitator, CCMNet

Feseha Abebe-Akele

Interests

Yves Dubief

University of Vermont

Programs

Northeast

Roles

researcher/educator

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Interests

Ana Marija Sokovic

University of Illinois at Chicago

Programs

CCMNet

Roles

CCMNet

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Interests

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