generative-ai optimization tuning molecular-dynamics pytorch biophysics computational-chemistry administering-hpc cpu-architecture deployment slurm bash x11 python mpi software-installation Description 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. Researcher(s) HSIH-TE YANG Institution Atrium Health Levine Cancer Status In Progress Preferred Semester Spring Semester Mentor(s) Juanjo Garcia Mesa