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molecular-dynamics

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

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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

Alexandra Lamtyugina

University of Chicago

Programs

ACCESS CSSN

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student-facilitator

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Thomas Cheatham

University of Utah

Programs

Campus Champions, RMACC

Roles

mentor, research computing facilitator, domain champion

User

Expertise

Anton Semenchenko

Programs

CCMNet

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CCMNet

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People with Interest

Daniel Morales

Florida International University

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Campus Champions

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research computing facilitator, student champion

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Xiaoqin Huang

Rice University

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ACCESS CSSN

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mentor, research computing facilitator, research software engineer, cssn

xqhuang at Rice

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Sean Anderson

Wake Forest University

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ACCESS CSSN, Campus Champions, CCMNet, OnDemand

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research computing facilitator, research software engineer, ci systems engineer, cssn, Affinity Group Leader, CCMNet

Sean Anderson

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