HLA3DB: comprehensive annotation of peptide/HLA complexes enables blind structure prediction of T cell epitopes

S Gupta, S Nerli, S Kutti Kandy, GL Mersky… - Nature …, 2023 - nature.com
… Additionally, independent testing using a blind set of targets shows comparable … enable
accurate modeling of peptide/HLA structures at scale, paving the way for accurate prediction of …

HLA3DB: Comprehensive annotation of peptide/HLA complexes enables blind structure prediction of T cell epitopes

S Gupta, S Nerli, SK Kandy, GL Mersky, N Sgourakis - Biophysical Journal, 2024 - cell.com
analysis of X-ray crystal structures within a curated database (HLA3DB) shows that pHLA
complexes … modeling approach for nonamer peptide/HLA structures named RepPred. Our …

Peptide binding predictions for HLA DR, DP and DQ molecules

P Wang, J Sidney, Y Kim, A Sette, O Lund, M Nielsen… - BMC …, 2010 - Springer
… three dimensional structures of HLA peptide complexes solved by … implemented prediction
methods, we integrated two new … re-implemented in Python to allow better integration with the …

A structure-guided approach to predict MHC-I restriction of T cell receptors for public antigens

S Gupta, N Sgourakis - bioRxiv, 2024 - biorxiv.org
… least 108 epitopic peptides as peptide/HLA (pHLA) 28 complexes, ensuring a wide coverage
comprehensive annotation of peptide/HLA complexes enables blind structure prediction of …

TCR3d 2.0: expanding the T cell receptor structure database with new structures, tools and interactions

V Lin, M Cheung, R Gowthaman… - Nucleic Acids …, 2024 - academic.oup.com
enable insights into structuresstructure-focused database, HLA3DB, has recently become
available (33). While it includes useful annotations of structures of peptide–MHC complexes

Direct prediction of intrinsically disordered protein conformational properties from sequence

JM Lotthammer, GM Ginell, D Griffith, R Emenecker… - Biophysical …, 2024 - cell.com
… (HLA3DB) shows that pHLA complexes encompassing … approach for nonamer peptide/HLA
structures named RepPred. … tracking (SPT) has enabled the quantitative analysis of dynamic …

Expectation maximised molecular dynamics: An unsupervised machine learning approach toward rapid estimation of biomolecular transition barriers

N Sengupta, P Dutta, A Kshirsagar, P Bibekar - Biophysical Journal, 2024 - cell.com
… (HLA3DB) shows that pHLA complexes encompassing … approach for nonamer peptide/HLA
structures named RepPred. … tracking (SPT) has enabled the quantitative analysis of dynamic …

Design of protein fold-switches using alchemical mutation free energy calculations

L Schmidt, BL de Groot - Biophysical Journal, 2024 - cell.com
… (HLA3DB) shows that pHLA complexes encompassing … approach for nonamer peptide/HLA
structures named RepPred. … tracking (SPT) has enabled the quantitative analysis of dynamic …

Deep-SPT, a deep learning toolbox for single particle tracking in 3D, reveals how biological motion encodes function

J Kæstel-Hansen, T Kirchhausen, NS Hatzakis - Biophysical Journal, 2024 - cell.com
… (HLA3DB) shows that pHLA complexes encompassing … approach for nonamer peptide/HLA
structures named RepPred. … tracking (SPT) has enabled the quantitative analysis of dynamic …

Dynamics of surfactant protein B at the alveolar air-liquid interface: Insights from molecular modeling and simulations

M Minkara, T Locke - Biophysical Journal, 2024 - cell.com
… Here, we present a theoretical approach that allows us to relate … (HLA3DB) shows that pHLA
complexes encompassing … approach for nonamer peptide/HLA structures named RepPred. …