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A critical cross-validation of high throughput structural binding prediction methods for pMHC

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/jcc.20100openalex-snapshot
Large‐scale molecular dynamics simulations of HLA‐A*0201 complexed with a tumor‐specific antigenic peptide: Can the α3 and β2m domains be neglected?
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A semiempirical free energy force field with charge‐based desolvation
inferredcites →https://doi.org/10.1002/prot.21082openalex-snapshot
Protein–ligand docking: Current status and future challenges
inferredcites →https://doi.org/10.1002/prot.21395openalex-snapshot
Comparison between computational alanine scanning and per‐residue binding free energy decomposition for protein–protein association using MM‐GBSA: Application to the TCR‐p‐MHC complex
inferredcites →https://doi.org/10.1007/s008940100045openalex-snapshot
GROMACS 3.0: a package for molecular simulation and trajectory analysis
inferredcites →https://doi.org/10.1016/j.jmb.2007.07.028openalex-snapshot
Single MHC Mutation Eliminates Enthalpy Associated with T Cell Receptor Binding
inferredcites →https://doi.org/10.1016/s1074-7613(02)00513-7openalex-snapshot
A Structural Basis for the Selection of Dominant αβ T Cell Receptors in Antiviral Immunity
inferredcites →https://doi.org/10.1021/jm9910775openalex-snapshot
Predicting Binding Affinities of Protein Ligands from Three-Dimensional Models: Application to Peptide Binding to Class I Major Histocompatibility Proteins
inferredcites →https://doi.org/10.1021/pr070527bopenalex-snapshot
In Silico Tools for Predicting Peptides Binding to HLA-Class II Molecules: More Confusion than Conclusion
inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
inferredcites →https://doi.org/10.1038/351290a0openalex-snapshot
Allele-specific motifs revealed by sequencing of self-peptides eluted from MHC molecules
inferredcites →https://doi.org/10.1073/pnas.93.14.7184openalex-snapshot
Covalent assembly of a soluble T cell receptor-peptide-major histocompatibility class I complex.
inferredcites →https://doi.org/10.1080/08927020802256298openalex-snapshot
Analysis of key parameters for molecular dynamics of pMHC molecules
inferredcites →https://doi.org/10.1093/intimm/dxg084openalex-snapshot
Predicting proteasomal cleavage sites: a comparison of available methods
inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1093/protein/13.6.423openalex-snapshot
Magnitude of structural changes of the T-cell receptor binding regions determine the strength of T-cell antagonism: molecular dynamics simulations of HLA-DR4 (DRB1*0405) complexed with analogue peptide
inferredcites →https://doi.org/10.1110/ps.03154503openalex-snapshot
A graph‐theory algorithm for rapid protein side‐chain prediction
inferredcites →https://doi.org/10.1110/ps.062658307openalex-snapshot
IRECS: A new algorithm for the selection of most probable ensembles of side‐chain conformations in protein models
inferredcites →https://doi.org/10.1110/ps.073402508openalex-snapshot
Side chain substitution benchmark for peptide/MHC interaction
inferredcites →https://doi.org/10.1111/j.1432-1033.1992.tb17163.xopenalex-snapshot
Molecular dynamics study of a complex between the human histocompatibility antigen HLA‐A2 and the IMP58‐66 nonapeptide from influenza virus matrix protein
inferredcites →https://doi.org/10.1148/radiology.143.1.7063747openalex-snapshot
The meaning and use of the area under a receiver operating characteristic (ROC) curve.
inferredcites →https://doi.org/10.1254/jphs.cr0070056openalex-snapshot
Prediction of T-Cell Epitope
inferredcites →https://doi.org/10.1371/journal.pcbi.0020065openalex-snapshot
A Community Resource Benchmarking Predictions of Peptide Binding to MHC-I Molecules
inferredcites →https://doi.org/10.1371/journal.pcbi.0020071openalex-snapshot
Immunoinformatics Comes of Age
inferredcites →https://doi.org/10.2307/2531595openalex-snapshot
Comparing the Areas under Two or More Correlated Receiver Operating Characteristic Curves: A Nonparametric Approach

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Computational Research in T-Cell Receptor/Peptide/Major Histocompatibility Complex Interaction and Immunoinformatics
inferred← citeshttps://doi.org/10.1002/minf.201000132openalex-snapshot
MHC Class II Binding Prediction by Molecular Docking
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Computational Epitope Mapping
inferred← citeshttps://doi.org/10.1007/978-1-4614-5070-2_3openalex-snapshot
Identification of Candidate Vaccine Antigens In Silico
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Structure-Based Prediction of Major Histocompatibility Complex (MHC) Epitopes
inferred← citeshttps://doi.org/10.1007/s00894-010-0884-4openalex-snapshot
Homology modeling and molecular dynamics simulations of MUC1-9/H-2Kb complex suggest novel binding interactions
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Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar
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Prediction of peptide binding to a major histocompatibility complex class I molecule based on docking simulation
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Ab-initio conformational epitope structure prediction using genetic algorithm and SVM for vaccine design
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Effect of secondary anchor amino acid substitutions on the immunogenic properties of an HLA-A*0201-restricted T cell epitope derived from the Trypanosoma cruzi KMP-11 protein
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Computational modelling approaches to vaccinology
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T-Cell Receptor Binding Affects the Dynamics of the Peptide/MHC-I Complex
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00403openalex-snapshot
Predicting the Affinity of Peptides to Major Histocompatibility Complex Class II by Scoring Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00179openalex-snapshot
Rapid, Precise, and Reproducible Prediction of Peptide–MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00391openalex-snapshot
Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas
inferred← citeshttps://doi.org/10.1038/nchembio.1383openalex-snapshot
Designing immunogenic peptides
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Large-scale characterization of peptide-MHC binding landscapes with structural simulations
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A guide to in silico vaccine discovery for eukaryotic pathogens
inferred← citeshttps://doi.org/10.1093/bib/bbv005openalex-snapshot
Current status and future challenges in T-cell receptor/peptide/MHC molecular dynamics simulations
inferred← citeshttps://doi.org/10.1093/bioinformatics/btv502openalex-snapshot
Exploring peptide/MHC detachment processes using hierarchical natural move Monte Carlo
inferred← citeshttps://doi.org/10.1097/med.0b013e32833c4b2bopenalex-snapshot
Current World Literature
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Why Many Molecular Simulation Research Findings Might Be False: An Analysis of Inter-Simulations Differences Based on Simulation Time and Number of Replicas
inferred← citeshttps://doi.org/10.1101/2024.09.03.609139openalex-snapshot
Evaluating Cross-linking-driven integrative modeling in peptide-HLAII complexes prediction with insights for refining predictive accuracy
inferred← citeshttps://doi.org/10.11144/javeriana.10554.19648openalex-snapshot
Evaluación de la respuesta de linfocitos T CD8+ en pacientes con enfermedad de Chagas en fase crónica con diferentes grados de severidad
inferred← citeshttps://doi.org/10.1155/2010/705821openalex-snapshot
MHC Class II Binding Prediction—A Little Help from a Friend
inferred← citeshttps://doi.org/10.1155/2012/173521openalex-snapshot
Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations
inferred← citeshttps://doi.org/10.1186/1471-2105-12-241openalex-snapshot
PeptX: Using Genetic Algorithms to optimize peptides for MHC binding
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Association of HLA-DR1 with the allergic response to the major mugwort pollen allergen: molecular background
inferred← citeshttps://doi.org/10.1186/1745-7580-6-s1-s2openalex-snapshot
pDOCK: a new technique for rapid and accurate docking of peptide ligands to Major Histocompatibility Complexes
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Computer aided selection of candidate vaccine antigens
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T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges
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Large Scale Characterization of the LC13 TCR and HLA-B8 Structural Landscape in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study
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Integrating In Silico and In Vitro Analysis of Peptide Binding Affinity to HLA-Cw*0102: A Bioinformatic Approach to the Prediction of New Epitopes
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Development of a Novel In Silico Docking Simulation Model for the Fine HIV-1 Cytotoxic T Lymphocyte Epitope Mapping
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Early Relaxation Dynamics in the LC 13 T Cell Receptor in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study
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Advances in Predicting and Manipulating the Immunogenicity of Biotherapeutics and Vaccines
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Prediction of MHC-Peptide Binding: A Systematic and Comprehensive Overview
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