Publikationen der NIC-Forschungsgruppe Computational Biophysical Chemistry

Vollständige Liste der Publikationen seit April 2017

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Identification and Characterization of the Haloperoxidase VPO-RR from Rhodoplanes roseus by Genome Mining and Structure-Based Catalytic Site Mapping
Catalysts 12(10), 1195 - () [10.3390/catal12101195] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Spectroscopic and QM/MM studies of the Cu(I) binding site of the plant ethylene receptor ETR1
Biophysical journal 121(20), 3862-3873 () [10.1016/j.bpj.2022.09.007] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Physiological, Biochemical, and Structural Bioinformatic Analysis of the Multiple Inositol Dehydrogenases from Corynebacterium glutamicum
Microbiology spectrum 10(5), e01950-22 () [10.1128/spectrum.01950-22] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Protein engineering for feedback resistance in 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase
Applied microbiology and biotechnology 106, 6505–6517 () [10.1007/s00253-022-12166-9] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Met/Val129 polymorphism of the full-length human prion protein dictates distinct pathways of amyloid formation
JBC papers in press 298(10), 102430 pp. () [10.1016/j.jbc.2022.102430] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Vasor: Accurate prediction of variant effects for amino acid substitutions in multidrug resistance protein 3
Hepatology communications 6(11), 3098-3111 () [10.1002/hep4.2088] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Total Synthesis of the Antimycobacterial Natural Product Chlorflavonin and Analogs via a Late-Stage Ruthenium(II)-Catalyzed ortho-C(sp2)-H-Hydroxylation
Pharmaceuticals 15(8), 984 - () [10.3390/ph15080984] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Biophysical and pharmacokinetic characterization of a small-molecule inhibitor of RUNX1/ETO tetramerization with anti-leukemic effects
Scientific reports 12(1), 14158 () [10.1038/s41598-022-17913-6] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts
Frontiers in physiology 13, 895324 () [10.3389/fphys.2022.895324] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A MademoiseLLE domain binding platform links the key RNA transporter to endosomes
PLoS Genetics 18(6), e1010269 - () [10.1371/journal.pgen.1010269] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides
ACS applied materials & interfaces 14(25), 28412–28426 () [10.1021/acsami.2c00648] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural, mechanistic and physiological insights into phospholipase A-mediated membrane phospholipid degradation in Pseudomonas aeruginosa
eLife 11, e72824 () [10.7554/eLife.72824] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Recurrent Germline Variant in RAD21 Predisposes Children to Lymphoblastic Leukemia or Lymphoma
International journal of molecular sciences 23(9), 5174 - () [10.3390/ijms23095174] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Development of a First-in-Class Small-Molecule Inhibitor of the C-Terminal Hsp90 Dimerization
ACS central science 8(5), 636–655 () [10.1021/acscentsci.2c00013] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Functional and structural characterization of interactions between opposite subunits in HCN pacemaker channels
Communications biology 5(1), 430 () [10.1038/s42003-022-03360-6] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mapping the helix arrangement of the reconstituted ETR1 ethylene receptor transmembrane domain by EPR spectroscopy
RSC Advances 12, 7352 - 7356 () [10.1039/D2RA00604A] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Single MHC‐I Expression Promotes Virus‐Induced Liver Immunopathology
Hepatology communications 6(7), 1620-1633 () [10.1002/hep4.1913] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structure and function of redox-sensitive superfolder green fluorescent protein variant
Antioxidants & redox signaling 37(1-3), ars.2021.0234 () [10.1089/ars.2021.0234] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A phospholipase B from Pseudomonas aeruginosa with activity towards endogenous phospholipids affects biofilm assembly
Biochimica et biophysica acta / Molecular and cell biology of lipids 1867(4), 159101 - () [10.1016/j.bbalip.2021.159101] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Time-resolved structural analysis of an RNA-cleaving DNA catalyst
Nature <London> 601, 144-149 () [10.1038/s41586-021-04225-4] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Critical Assessment of Structure-based Approaches to Improve Protein Resistance in Aqueous Ionic Liquids by Enzyme-wide Saturation Mutagenesis
Computational and structural biotechnology journal 20, 399-409 () [10.1016/j.csbj.2021.12.018] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Respiratory and C4-photosynthetic NAD-malic enzyme coexist in bundle sheath cell mitochondria and evolved via association of differentially adapted subunits
The plant cell 34(1), 597–615 () [10.1093/plcell/koab265]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Unsaturated fatty acids augment protein transport via the SecA:SecYEG translocon
The FEBS journal 289(1), 140-162 () [10.1111/febs.16140] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Conformational heterogeneity coupled with β-fibril formation of a scaffold protein involved in chronic mental illnesses
Translational Psychiatry 11(1), 639 () [10.1038/s41398-021-01765-1] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Erratum: “AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools” [J. Chem. Phys. 152, 221103 (2020)]
The journal of chemical physics 154(10), 109901 - () [10.1063/5.0046589] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase A of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity
Journal of chemical information and modeling 61(11), 5626–5643 () [10.1021/acs.jcim.1c00973] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopProperty: Robust Metaprediction of Transmembrane and Globular Protein Features Using Deep Neural Networks
Journal of chemical theory and computation 17(11), 7281 - 7289 () [10.1021/acs.jctc.1c00685] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Computational Analyses of the AtTPC1 (Arabidopsis Two-Pore Channel 1) Permeation Pathway
International journal of molecular sciences 22(19), 10345 - () [10.3390/ijms221910345] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling
Science advances 7(37), eabg4298 () [10.1126/sciadv.abg4298] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5
Nature Communications 12(1), 5254 () [10.1038/s41467-021-25574-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism
Journal of chemical information and modeling 61(8), 4023–4030 () [10.1021/acs.jcim.1c00558] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Development of a Biosensor Platform for Phenolic Compounds Using a Transition Ligand Strategy
ACS synthetic biology 10(8), 2002–2014 () [10.1021/acssynbio.1c00165] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Thermodynamic profile of mutual subunit control in a heteromeric receptor
Proceedings of the National Academy of Sciences of the United States of America 118(30), e2100469118 () [10.1073/pnas.2100469118] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Aqueous ionic liquids redistribute local enzyme stability via long-range perturbation pathways
Computational and structural biotechnology journal 19, 4248-4264 () [10.1016/j.csbj.2021.07.001] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning
Journal of chemical theory and computation 17(7), 4599–4613 () [10.1021/acs.jctc.1c00129] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The many facets of bile acids in the physiology and pathophysiology of the human liver
Biological chemistry 402(9), 1047-1062 () [10.1515/hsz-2021-0156] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Evidence for a credit-card-swipe mechanism in the human PC floppase ABCB4
Structure 29(10), 1144-1155.e5 () [10.1016/j.str.2021.05.013] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Glutamine synthetase as a central element in hepatic glutamine and ammonia metabolism: novel aspects
Biological chemistry 402(9), 1063-1072 () [10.1515/hsz-2021-0166] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones
Journal of chemical information and modeling 61(5), 2383 - 2395 () [10.1021/acs.jcim.1c00152] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Liver cell hydration and integrin signaling
Biological chemistry 402(9), 1033-1045 () [10.1515/hsz-2021-0193] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity
Chemical research in toxicology 34(6), 1503–1517 () [10.1021/acs.chemrestox.0c00450] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Foamy Viruses, Bet, and APOBEC3 Restriction
Viruses 13(3), 504 () [10.3390/v13030504] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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40 Years of Research on Polybrominated Diphenyl Ethers (PBDEs)—A Historical Overview and Newest Data of a Promising Anticancer Drug
Molecules 26(4), 995 - () [10.3390/molecules26040995] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Allosteric signaling in C-linker and cyclic nucleotide-binding domain of HCN2 channels
Biophysical journal 120(5), 950-963 () [10.1016/j.bpj.2021.01.017] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Discovery of new acetylcholinesterase inhibitors for Alzheimer’s disease: virtual screening and in vitro characterisation
Journal of enzyme inhibition and medicinal chemistry 36(1), 491 - 496 () [10.1080/14756366.2021.1876685] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A promiscuous ancestral enzyme´s structure unveils protein variable regions of the highly diverse metallo-β-lactamase family
Communications biology 4(1), 132 () [10.1038/s42003-021-01671-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction
Journal of chemical information and modeling 61(2), 548–553 () [10.1021/acs.jcim.0c01202] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Can Constraint Network Analysis guide the identification phase of KnowVolution? A case study on improved thermostability of an endo-β-glucanase
Computational and structural biotechnology journal 19, 743-751 () [10.1016/j.csbj.2020.12.034] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Targeting spectrin redox switches to regulate the mechanoproperties of red blood cells
Biological chemistry 402(3), 317–331 () [10.1515/hsz-2020-0293] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Functional and structural characterization of interactions between opposite subunits in HCN pacemaker channels
bioRxiv beta () [10.1101/2020.09.21.305797] BibTeX | EndNote: XML, Text | RIS

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The Puzzle of Metabolite Exchange and Identification of Putative Octotrico Peptide Repeat Expression Regulators in the Nascent Photosynthetic Organelles of Paulinella chromatophora
Frontiers in microbiology 11, 607182 () [10.3389/fmicb.2020.607182] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cumulative Submillisecond All-Atom Simulations of the Temperature-Induced Coil-to-Globule Transition of Poly( N -vinylcaprolactam) in Aqueous Solution
Macromolecules 53(22), 9793–9810 () [10.1021/acs.macromol.0c01896] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Automated and optimally FRET-assisted structural modeling
Nature Communications 11(1), 5394 () [10.1038/s41467-020-19023-1] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Loop 1 of APOBEC3C regulates its antiviral activity against HIV-1
Journal of molecular biology 432(23), 6200-6227 () [10.1016/j.jmb.2020.10.014] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Semisynthetic Analogs of the Antibiotic Fidaxomicin—Design, Synthesis, and Biological Evaluation
ACS medicinal chemistry letters 11(12), 2414–2420 () [10.1021/acsmedchemlett.0c00381] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Characterization of the nucleotide-binding domain NsrF from the BceAB-type ABC-transporter NsrFP from the human pathogen Streptococcus agalactiae
Scientific reports 10(1), 15208 () [10.1038/s41598-020-72237-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cell type-dependent escape of capsid inhibitors by simian immunodeficiency virus SIVcpz
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Binding Modes of Thioflavin T and Congo Red to the Fibril Structure of Amyloid-β(1–42)
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Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins
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Fluorophore-labeled cyclic nucleotides as potent agonists of cyclic nucleotide-regulated ion channels
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Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis
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Resolving dynamics and function of transient states in single enzyme molecules
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NIC Symposium 2020
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Systematically scrutinizing the impact of substitution sites on thermostability and detergent tolerance for Bacillus subtilis lipase A
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Letzte Änderung: 08.06.2022