ArticleFrontiers in chemistry2015
Quantum chemical calculations predict biological function: the case of T cell receptor interaction with a peptide/MHC class I.
Article in Frontiers in chemistry, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- System-agnostic prediction of pharmaceutical excipient miscibility via computing-as-a-service and experimental validation.Scientific reports · 2024Article
- Quantum vaccinomics platforms to advance in vaccinology.Frontiers in immunology · 2023Article
- A Chirality-Based Quantum Leap.ACS nano · 2022Review
- A Quantum Vaccinomics Approach Based on Protein-Protein Interactions.Methods in molecular biology (Clifton, N.J.) · 2022Article
- The coordination of unprotonated peptide tertiary structure as a metric of pMHC-TCR functional avidity.Data in brief · 2015Article
- Human Cytomegalovirus variant peptides adapt by decreasing their total coordination upon binding to a T cell receptor.Data in brief · 2015Article
- Atomic Coordination Reflects Peptide Immunogenicity.Frontiers in molecular biosciences · 2015Article
Corrections and comments
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Authors and funding
2 authors.
Funding
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Abstract
A combination of atomic correlation statistics and quantum chemical calculations are shown to predict biological function. In the present study, various antigenic peptide-Major Histocompatibility Complex (pMHC) ligands with near-identical stereochemistries, in complexation with the same T cell receptor (TCR), were found to consistently induce distinctly different quantum chemical behavior, directly dependent on the peptide's electron spin density and intrinsically expressed by the protonation state of the peptide's N-terminus. Furthermore, the cumulative coordination difference of any variant in respect to the native peptide was found to accurately reflect peptide biological function and immerges as the physical observable which is directly related to the immunological end-effect of pMHC-TCR interaction.
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