Biblio
] Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange,
, Digital Discovery, 04/2024, p. - , (2024)
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange,
, Digital Discovery, 04/2024, p. - , (2024)
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange,
, Digital Discovery, 04/2024, p. - , (2024)
The Rhodium Analogue of Coenzyme B12 as an Anti-Photoregulatory Ligand Inhibiting Bacterial CarH Photoreceptors,
, Angewandte Chemie International Edition, 04/2024, Volume 63, Issue 18, p.e202401626, (2024)
Histone H3 serine-57 is a CHK1 substrate whose phosphorylation affects DNA repair,
, Nature Communications, 08/2023, Volume 14, Issue 1, p.5104, (2023)
Splice variants of mitofusin 2 shape the endoplasmic reticulum and tether it to mitochondria,
, Science, 07/2023, Volume 380, Issue 6651, p.eadh9351, (2023)
Structural basis of a redox-dependent conformational switch that regulates the stress kinase p38α,
, Nature Communications, 2023/12/01, Volume 14, Issue 1, p.7920, (2023)
BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools,
, Bioinformatics, 05/2022, Volume 38, Issue 12, p.3303, (2022)
BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations,
, Nucleic Acids Res, 05/2022, Volume 50, Issue W1, p.W107, (2022)
The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows,
, 2022 IEEE 18th International Conference on e-Science (e-Science), 12/2022, (2022)
Deciphering the mechanical code of the genome and epigenome,
, Nat Struct Mol Biol, 12/2022, Volume 29, Issue 12, p.1178 - 1187, (2022)
DNA double-strand break-derived RNA drives TIRR/53BP1 complex dissociation,
, Cell Reports, 10/2022, Volume 41, Issue 4, (2022)
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations,
, Journal of Chemical Information and Modeling, 12/2022, Volume In press, (2022)
Making Canonical Workflow Building Blocks Interoperable across Workflow Languages,
, Data Intelligence, 2022, p.1 - 16, (2022)
Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2,
, Chem Catalysis, 05/2022, Volume 2, Issue 5, p.1099, (2022)
MiOS, an integrated imaging and computational strategy to model gene folding with nucleosome resolution,
, Nat Struct Mol Biol , 10/2022, Volume in press, (2022)
MiOS, an integrated imaging and computational strategy to model gene folding with nucleosome resolution,
, Nat Struct Mol Biol , 10/2022, Volume in press, (2022)
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case,
, WIREs Computational Molecular Science, 05/2022, Volume In Press, p.e1622, (2022)
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study,
, The Journal of Physical Chemistry Letters, 12/2022, Volume 13, Issue 51, p.12004 - 12010, (2022)
The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation,
, PLOS Pathogens, 07/2022, Volume 18, Issue 7, p.e1010631 - , (2022)
Impact of DNA methylation on 3D genome structure,
, Nature Communications, 05/2021, Volume 12, Issue 1, p.3243, (2021)
Mutation in KARS: A novel mechanism for severe anaphylaxis,
, Journal of Allergy and Clinical Immunology, 05/2021, Volume 147, Issue 5, p.1855 - 1864.e9, (2021)
Mutation in KARS: A novel mechanism for severe anaphylaxis,
, Journal of Allergy and Clinical Immunology, 05/2021, Volume 147, Issue 5, p.1855 - 1864.e9, (2021)
Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?,
, Biophysical Reviews, 11/2021, (2021)
Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?,
, Biophysical Reviews, 11/2021, (2021)
Colibactin DNA-damage signature indicates mutational impact in colorectal cancer,
, Nature Medicine, 07/2020, Volume 26, Issue 7, p.1063 - 1069, (2020)
DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs,
, Journal of Chemical Theory and Computation, 08/2020, (2020)
An artificial DNAzyme RNA ligase shows a reaction mechanism resembling that of cellular polymerases,
, Nature Catalysis, 06/2019, Volume 2, Issue 6, p.544 - 552, (2019)
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions,
, Bioinformatics, 2019, Volume 35, Issue 19, p.3836 - 3838, (2019)
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions,
, Bioinformatics, 2019, Volume 35, Issue 19, p.3836 - 3838, (2019)
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions,
, Bioinformatics, 2019, Volume 35, Issue 19, p.3836 - 3838, (2019)
BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows,
, Nature Scientific Data, 09/2019, Volume 6, Issue 1, p.169, (2019)
Deficient Endoplasmic Reticulum-Mitochondrial Phosphatidylserine Transfer Causes Liver Disease,
, Cell, 05/2019, Volume 177, Issue 4, p.881 - 895.e17, (2019)
DNA specificities modulate the binding of human transcription factor A to mitochondrial DNA control region,
, Nucleic acids research, 09/2019, Volume 47, Issue 12, p.6519 - 6537, (2019)
Epigenetic loss of RNA-methyltransferase NSUN5 in glioma targets ribosomes to drive a stress adaptive translational program,
, Acta neuropathologica, 12/2019, Volume 138, Issue 6, p.1053 - 1074, (2019)
Epigenetic loss of RNA-methyltransferase NSUN5 in glioma targets ribosomes to drive a stress adaptive translational program,
, Acta neuropathologica, 12/2019, Volume 138, Issue 6, p.1053 - 1074, (2019)
Epigenetic loss of RNA-methyltransferase NSUN5 in glioma targets ribosomes to drive a stress adaptive translational program,
, Acta neuropathologica, 12/2019, Volume 138, Issue 6, p.1053 - 1074, (2019)
The Origins and the Biological Consequences of the Pur/Pyr DNA·RNA Asymmetry,
, Chem, 04/2019, (2019)
The Origins and the Biological Consequences of the Pur/Pyr DNA·RNA Asymmetry,
, Chem, 04/2019, (2019)
Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor,
, Nature Communication, 05/2019, Volume 10, Issue 1, p.2034, (2019)
A synthetic genetic polymer with an uncharged backbone chemistry based on alkyl phosphonate nucleic acids,
, Nature Chemistry, 04/2019, (2019)
Challenges and guidelines toward 4D nucleome data and model standards,
, Nature Genetics, 10/2018, Volume 50, Issue 10, p.1352 - 1358, (2018)
Plasticity in oligomerization, operator architecture, and DNA binding in the mode of action of a bacterial B12-based photoreceptor,
, Journal of Biological Chemistry, 11/2018, Volume 293, Issue 46, p.17888 - 17905, (2018)
Targeting RNA structure in SMN2 reverses spinal muscular atrophy molecular phenotypes,
, Nature Communication, 2018/05/23, Volume 9, Issue 1, p.2032, (2018)
Mechanism of Structural Tuning of the Hepatitis C Virus Human Cellular Receptor CD81 Large Extracellular Loop,
, Structure, 01/2017, Volume 25, p.53-65, (2017)
Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions,
, Journal of Chemical Information and Modeling, 04/2017, Volume 57, Issue 4, p.846 - 863, (2017)
Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions,
, Journal of Chemical Information and Modeling, 04/2017, Volume 57, Issue 4, p.846 - 863, (2017)
Quantification of Pathway Cross-talk Reveals Novel Synergistic Drug Combinations for Breast Cancer,
, Cancer Research, 01/2017, Volume 77, Issue 2, p.459, (2017)
Quantification of Pathway Cross-talk Reveals Novel Synergistic Drug Combinations for Breast Cancer,
, Cancer Research, 01/2017, Volume 77, Issue 2, p.459, (2017)
Quantification of Pathway Cross-talk Reveals Novel Synergistic Drug Combinations for Breast Cancer,
, Cancer Research, 01/2017, Volume 77, Issue 2, p.459, (2017)