molecular-dynamics
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Announcements
| Title | Date |
|---|---|
| Ookami Webinar | 02/14/24 |
| Request for Proposals for Anton 2 | 05/09/23 |
Upcoming Events & Trainings
Topics from Ask.CI
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Knowledge Base Resources
| Title | Category | Tags | Skill Level |
|---|---|---|---|
| CHARMM Links to Install, Run, and Troubleshoot MD Simulations | Learning | charmm, molecular-dynamics, namd, computational-chemistry | Beginner, Intermediate |
| Molecular Dynamics Tutorials for Beginner's | Learning | cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry | 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
Paul Rulis
University of Missouri-Kansas City
Programs
Campus Champions
Roles
researcher/educator, research computing facilitator
Expertise
Lisa Perez
Texas A&M University
Programs
SWEETER, ACCESS CSSN
Roles
research computing facilitator, cssn, Affinity Group Leader
Expertise
Expertise
People with Interest
Marcus Bond
Southeast Missouri State University
Programs
Great Plains, Campus Champions, CCMNet
Roles
researcher/educator, research computing facilitator, Affinity Group Leader, CCMNet
Interests
Interests
Paul Rulis
University of Missouri-Kansas City
Programs
Campus Champions
Roles
researcher/educator, research computing facilitator