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| Title | Category | Tags | Skill Level |
|---|---|---|---|
| CHARMM Links to Install, Run, and Troubleshoot MD Simulations | Learning | charmmmolecular-dynamicsnamd +1 more tags | Beginner, Intermediate |
| Molecular Dynamics Tutorials for Beginner's | Learning | cloud-computingambercharmm +4 more tags | Beginner |
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:
- 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.
- 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.
- Modify, improve, and optimize the overall or full antibody protein structures using AI-driven macromolecule modeling (AlphaFold3).
- 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
Thomas Cheatham
University of Utah
Programs
Campus Champions, RMACC
Roles
mentor, research computing facilitator, domain champion
Expertise
Expertise
Expertise
People with Interest
Interests
Interests
Xiaoqin Huang
Rice University
Programs
ACCESS CSSN
Roles
mentor, research computing facilitator, research software engineer, cssn
