Biblio
] 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)
Making Canonical Workflow Building Blocks Interoperable across Workflow Languages,
, Data Intelligence, 2022, p.1 - 16, (2022)
Making Canonical Workflow Building Blocks Interoperable across Workflow Languages,
, Data Intelligence, 2022, p.1 - 16, (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)
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)
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)
Impact of DNA methylation on 3D genome structure,
, Nature Communications, 05/2021, Volume 12, Issue 1, p.3243, (2021)
The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function,
, PLOS Computational Biology, 11/2021, Volume 17, Issue 11, p.e1009547 - , (2021)
Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?,
, Biophysical Reviews, 11/2021, (2021)
4D Genome Rewiring during Oncogene-Induced and Replicative Senescence,
, Molecular Cell, 07/2020, Volume 78, Issue 3, p.522 - 538.e9, (2020)
4D Genome Rewiring during Oncogene-Induced and Replicative Senescence,
, Molecular Cell, 07/2020, Volume 78, Issue 3, p.522 - 538.e9, (2020)
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)
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)
Oncogenic mutations at the EGFR ectodomain structurally converge to remove a steric hindrance on a kinase-coupled cryptic epitope,
, Proceedings of the National Academy of Sciences, 04/2019, (2019)
Oncogenic mutations at the EGFR ectodomain structurally converge to remove a steric hindrance on a kinase-coupled cryptic epitope,
, Proceedings of the National Academy of Sciences, 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)
The static and dynamic structural heterogeneities of B-DNA: extending Calladine–Dickerson rules,
, Nucleic Acids Research, 10/2019, (2019)
Protein Flexibility and Synergy of HMG Domains Underlie U-Turn Bending of DNA by TFAM in Solution,
, Biophysical Journal, 05/2018, Volume 114, p.2386 - 2396, (2018)
A DNA methylation map of human cancer at single base-pair resolution,
, Oncogene, 06/2017, p.1-10, (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)
PMut: a web-based tool for the annotation of pathological variants on proteins, 2017 update,
, Nucleic Acids Research, 04/2017, Volume 45, Issue W1, p.W222-W228, (2017)
Principles for designing proteins with cavities formed by curved β sheets,
, Science (New York, N.Y.), 01/2017, Volume 355, Issue 6321, p.201 - 206, (2017)
Proton Dynamics in Protein Mass Spectrometry,
, The Journal of Physical Chemistry Letters, 03/2017, Volume 8, Issue 6, p.1105 - 1112, (2017)
Proton Dynamics in Protein Mass Spectrometry,
, The Journal of Physical Chemistry Letters, 03/2017, Volume 8, Issue 6, p.1105 - 1112, (2017)
Repair of UV-Induced DNA Damage Independent of Nucleotide Excision Repair Is Masked by MUTYH,
, Molecular Cell, 11/2017, Volume 68, Issue 4, p.797 - 807, (2017)
Repair of UV-Induced DNA Damage Independent of Nucleotide Excision Repair Is Masked by MUTYH,
, Molecular Cell, 11/2017, Volume 68, Issue 4, p.797 - 807, (2017)
The Role of Unconventional Hydrogen Bonds in Determining BII Propensities in B-DNA,
, The Journal of Physical Chemistry Letters, 01/01/2017, Volume 8, p.21 - 28, (2017)
Structural basis of a histidine-DNA nicking/joining mechanism for gene transfer and promiscuous spread of antibiotic resistance,
, Proc. Natl. Acad. Sci, USA, 08/2017, Volume 114, Issue 32, p.E6526 - E6535, (2017)
DNA structure directs positioning of the mitochondrial genome packaging protein Abf2p,
, Nucleic Acids Research, 11/2016, (2016)
Epigenomic analysis detects aberrant super-enhancer DNA methylation in human cancer,
, Genome Biology, 01/2016, Volume 17, p.11, (2016)
A genome-wide association study identifies SLC8A3 as a susceptibility locus for ACPA-positive rheumatoid arthritis.,
, Rheumatology (Oxford), 2016 Jun, Volume 55, p.1106-11, (2016)
Genome-Wide Pathway Analysis Identifies Genetic Pathways Associated with Psoriasis.,
, J Invest Dermatol, 2016 Mar, Volume 136, Issue 3, p.593-602, (2016)
Genome-Wide Pathway Analysis Identifies Genetic Pathways Associated with Psoriasis.,
, J Invest Dermatol, 2016 Mar, Volume 136, Issue 3, p.593-602, (2016)
Long-timescale dynamics of the Drew-Dickerson dodecamer.,
, Nucleic Acids Res, 2016 May 19, Volume 44, p.4052-66, (2016)
Long-timescale dynamics of the Drew-Dickerson dodecamer.,
, Nucleic Acids Res, 2016 May 19, Volume 44, p.4052-66, (2016)
Mutations in JMJD1C are involved in Rett syndrome and intellectual disability.,
, Genet Med, 2016 Apr, Volume 18, Issue 4, p.378-85, (2016)
Mutations in JMJD1C are involved in Rett syndrome and intellectual disability.,
, Genet Med, 2016 Apr, Volume 18, Issue 4, p.378-85, (2016)
Mutations in JMJD1C are involved in Rett syndrome and intellectual disability.,
, Genet Med, 2016 Apr, Volume 18, Issue 4, p.378-85, (2016)
Mutations in JMJD1C are involved in Rett syndrome and intellectual disability.,
, Genet Med, 2016 Apr, Volume 18, Issue 4, p.378-85, (2016)
Mutations in JMJD1C are involved in Rett syndrome and intellectual disability.,
, Genet Med, 2016 Apr, Volume 18, Issue 4, p.378-85, (2016)
Parmbsc1: a refined force field for DNA simulations.,
, Nat Methods, 2016 Jan, Volume 13, p.55-8, (2016)
Prediction and validation of protein intermediate states from structurally rich ensembles and coarse-grained simulations,
, Nat Commun, 2016/08/31, Volume 7, (2016)
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data,
, SoftwareX, 12/2016, Volume 5, p.44 - 50, (2016)
α1,4-N-Acetylhexosaminyltransferase EXTL2: The Missing Link for Understanding Glycosidic Bond Biosynthesis with Retention of Configuration,
, ACS Catalysis, 2016/04/01, Volume 6, Issue 4, p.2577 - 2589, (2016)