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molecular-dynamics

Mentors and Regional Facilitators
Name Region Skills Interests
Aya Nawano CAREERS, ACCESS CSSN
Bala Desinghu ACCESS CSSN, Campus Champions, CAREERS, Northeast
Daniel Benedict CCMNet
Deborah Penchoff Campus Champions
Jacob Pessin Northeast
Juan Vanegas Northeast
Jason Key Campus Champions
Od Odbadrakh ACCESS CSSN
Lisa Perez SWEETER, ACCESS CSSN
Nannan Shan CCMNet, ACCESS CSSN
Paul Rulis Campus Champions
Russell Hofmann ACCESS CSSN, CCMNet
Xiaoqin Huang ACCESS CSSN
Swabir Silayi ACCESS CSSN, CCMNet, Campus Champions
Sebastian Sensale Campus Champions
Thomas Cheatham Campus Champions, RMACC
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Announcements

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

Paul Rulis

University of Missouri-Kansas City

Programs

Campus Champions

Roles

researcher/educator, research computing facilitator

Paul Rulis

Expertise

Alexandra Lamtyugina

University of Chicago

Programs

ACCESS CSSN

Roles

student-facilitator

Photo of Alexandra Lamtyugina

Expertise

Od Odbadrakh

University of Tennessee, Knoxville

Programs

ACCESS CSSN

Roles

researcher/educator, research computing facilitator

Placeholder headshot

Expertise

People with Interest

Parameshwaran Pasupathy

Rutgers, the State University of New Jersey

Programs

ACCESS CSSN, CAREERS, CCMNet

Roles

student-facilitator, CCMNet

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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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Paul Rulis

University of Missouri-Kansas City

Programs

Campus Champions

Roles

researcher/educator, research computing facilitator

Paul Rulis

Interests