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Autoantigen PR3 involved in GPA
In collaboration with the lab of Ulrich Specks, M.D., and laboratories outside of Mayo Clinic, the Computer-Aided Molecular Design Laboratory uses simulated B-factors to predict and characterize both B cell epitopes and the effects of remote mutations on functions of proteinase 3 (PR3). Such investigations may open a new perspective on a possible cause of and novel therapy for granulomatosis with polyangiitis (GPA).
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Chemical conjugation with acetylcholinesterase
Computer-generated structure model offering mechanistic insight into how a chemical can permanently disable the catalytic function of the enzyme acetylcholinesterase. The lab is developing selective and irreversible inhibitors of the acetylcholinesterase responsible for cholinergic functions in pest insects — but not social bees and other higher social hymenopterans — to control disease-transmitting mosquitoes while sparing beneficial insects such as honeybees.
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Neoantigen in complex with HLA and TCR
Computer-generated ternary complex model of neoantigen, human leukocyte antigen (HLA) and αβ-T cell antigen receptor (TCR). Using this type of model, the lab is developing a new in silico strategy to assess peptide characteristics beyond their capability to form stable binary complexes with HLAs. This may help remove hurdles in using the patient tumor DNA information for personalized cancer immunotherapy.
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How fast fast-folding proteins fold in silico
Dr. Pang has developed a protein force field that autonomously folds fast-folding proteins in isothermal-isobaric molecular dynamics simulations. This opens new prospects for developing computer algorithms to predict both ensembles of conformations and interconversion rates for a protein from its sequence for artificial intelligence on how and when a protein acts as a receiver, switch and relay to facilitate various subcellular-to-tissue communications. Simulated and experimental conformers of miniproteins are shown in red and green, respectively.
Overview
The goal of Dr. Pang's research in the Computer-Aided Molecular Design Laboratory is to find proactive ways to prevent diseases, rather than treating them reactively.
Research in Dr. Pang's laboratory is focused on:
- Advancement of cancer immunotherapies
- New treatments for autoimmune diseases
- Prevention of mosquito-borne diseases
Affiliations
Dr. Pang's Computer-Aided Molecular Design Lab is affiliated with several Mayo Clinic research areas:
About Dr. Pang
Yuan-Ping Pang, Ph.D., is a professor of biophysics and pharmacology at Mayo Clinic College of Medicine and Science in Rochester, Minnesota. A consultant in molecular pharmacology and experimental therapeutics, he also holds joint appointments in physiology and biomedical engineering as well as health sciences research. His research focuses on advancing artificial intelligence methods for biomedical research and increasing fundamental knowledge of amidation, autocatalysis and the origin of life.