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Key Features Relevant to Select Antigens and TCR From the MHC-Mismatched Repertoire to Treat Cancer

Frontiers in immunology, 2019-06, Vol.10, p.1485-1485

2019

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Functional analysis of peripheral and intratumoral neoantigen-specific TCRs identified in a patient with melanoma

Journal for immunotherapy of cancer, 2021-09, Vol.9 (9), p.e002754

2021

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DynaPred: A structure and sequence based method for the prediction of MHC class I binding peptide sequences and conformations

Bioinformatics, 2006-07, Vol.22 (14), p.e16-e24

2006

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Molecular basis of telaprevir resistance due to V36 and T54 mutations in the NS3-4A protease of the hepatitis C virus

Genome biology, 2008-01, Vol.9 (1), p.R16-R16, Article R16

2008

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Amythiamicin D and Related Thiopeptides as Inhibitors of the Bacterial Elongation Factor EF-Tu: Modification of the Amino Acid at Carbon Atom C2 of Ring C Dramatically Influences Activity

ChemMedChem, 2013-12, Vol.8 (12), p.1954-1962

2013

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DynaBiS: A hierarchical sampling algorithm to identify flexible binding sites for large ligands and peptides

Proteins, structure, function, and bioinformatics, 2022-01, Vol.90 (1), p.18-32

2022

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A modular approach to the bisbenzylisoquinoline alkaloids tetrandrine and isotetrandrine

Organic & biomolecular chemistry, 2020-04, Vol.18 (16), p.347-368

2020

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SenseNet, a tool for analysis of protein structure networks obtained from molecular dynamics simulations

PloS one, 2022-01, Vol.17 (3)

2022

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Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites

Journal of computational chemistry, 2023-03, Vol.44 (8), p.912-926

2023

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Benchmarking biomolecular force field-based Zn 2+ for mono- and bimetallic ligand binding sites

Journal of computational chemistry, 2023-03, Vol.44 (8), p.912-926

2023

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Structure‐Guided Modulation of the Catalytic Properties of [2Fe−2S]‐Dependent Dehydratases

Chembiochem : a European journal of chemical biology, 2022-05, Vol.23 (10), p.e202200088-n/a

2022

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Dynamic Docking of Macrocycles in Bound and Unbound Protein Structures with DynaDock

Journal of chemical information and modeling, 2022-07, Vol.62 (14), p.3426-3441

2022

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The Q41R mutation in the HCV-protease enhances the reactivity towards MAVS by suppressing non-reactive pathways

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (4), p.2126-2138

2022

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Cover Feature: Structure‐Guided Modulation of the Catalytic Properties of [2Fe−2S]‐Dependent Dehydratases (ChemBioChem 10/2022)

Chembiochem : a European journal of chemical biology, 2022-05, Vol.23 (10), p.n/a

2022

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Distinct conformational and energetic features define the specific recognition of (di)aromatic peptide motifs by PEX14

Biological chemistry, 2023-02, Vol.404 (2-3), p.179-194

2023

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Chemical Cross-Linking Enables Drafting ClpXP Proximity Maps and Taking Snapshots of In Situ Interaction Networks

Cell chemical biology, 2019-01, Vol.26 (1), p.48-59.e7

2019

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Accurate Prediction of Protein-Ligand Binding by Combined Molecular Dynamics-Based Docking and QM/MM Methods

Biophysical journal, 2018-02, Vol.114 (3), p.42a-42a

2018

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Identification of essential amino acids for glucose transporter 5 (GLUT5)-mediated fructose transport

The Journal of biological chemistry, 2018-02, Vol.293 (6), p.2115-2124

2018

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Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction-Field Method for the Solvation Free Energies of Amino Acid Side-Chain Analogs

Chemphyschem, 2015-06, Vol.16 (8), p.1739-1749

2015

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Quantitative Analysis of the Association Angle between T-cell Receptor V[alpha] /V[Beta] Domains Reveals Important Features for Epitope Recognition: e1004244

PLoS computational biology, 2015-07, Vol.11 (7)

2015

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Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock

Journal of molecular modeling, 2019-07, Vol.25 (7), p.197-13, Article 197

2019

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Ca.sup.2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

PloS one, 2018-10, Vol.13 (10), p.e0205057

2018

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Docking and scoring with alternative side‐chain conformations

Proteins, structure, function, and bioinformatics, 2009-02, Vol.74 (3), p.712-726

2009

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Computational Prediction of Protein-Peptide Binding

Biophysical journal, 2014-01, Vol.106 (2), p.647a-647a

2014

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Actin stabilizing compounds show specific biological effects due to their binding mode

Scientific reports, 2019-07, Vol.9 (1), p.9731-17, Article 9731

2019

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Key Features Relevant to Select Antigens and TCR From the MHC-Mismatched Repertoire to Treat Cancer

Functional analysis of peripheral and intratumoral neoantigen-specific TCRs identified in a patient with melanoma

DynaPred: A structure and sequence based method for the prediction of MHC class I binding peptide sequences and conformations

Molecular basis of telaprevir resistance due to V36 and T54 mutations in the NS3-4A protease of the hepatitis C virus

Amythiamicin D and Related Thiopeptides as Inhibitors of the Bacterial Elongation Factor EF-Tu: Modification of the Amino Acid at Carbon Atom C2 of Ring C Dramatically Influences Activity

DynaBiS: A hierarchical sampling algorithm to identify flexible binding sites for large ligands and peptides

A modular approach to the bisbenzylisoquinoline alkaloids tetrandrine and isotetrandrine

SenseNet, a tool for analysis of protein structure networks obtained from molecular dynamics simulations

Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites

Benchmarking biomolecular force field-based Zn 2+ for mono- and bimetallic ligand binding sites

Structure‐Guided Modulation of the Catalytic Properties of [2Fe−2S]‐Dependent Dehydratases

Dynamic Docking of Macrocycles in Bound and Unbound Protein Structures with DynaDock

The Q41R mutation in the HCV-protease enhances the reactivity towards MAVS by suppressing non-reactive pathways

Cover Feature: Structure‐Guided Modulation of the Catalytic Properties of [2Fe−2S]‐Dependent Dehydratases (ChemBioChem 10/2022)

Distinct conformational and energetic features define the specific recognition of (di)aromatic peptide motifs by PEX14

Chemical Cross-Linking Enables Drafting ClpXP Proximity Maps and Taking Snapshots of In Situ Interaction Networks

Accurate Prediction of Protein-Ligand Binding by Combined Molecular Dynamics-Based Docking and QM/MM Methods

Identification of essential amino acids for glucose transporter 5 (GLUT5)-mediated fructose transport

Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction-Field Method for the Solvation Free Energies of Amino Acid Side-Chain Analogs

Quantitative Analysis of the Association Angle between T-cell Receptor V[alpha] /V[Beta] Domains Reveals Important Features for Epitope Recognition: e1004244

Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock

Ca.sup.2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

Docking and scoring with alternative side‐chain conformations

Computational Prediction of Protein-Peptide Binding

Actin stabilizing compounds show specific biological effects due to their binding mode

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