Publikationen der NIC-Forschungsgruppe Computational Biophysical Chemistry

Vollständige Liste der Publikationen seit April 2017

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Structure and dimerization properties of the plant-specific copper chaperone CCH
Scientific reports 14(1), 19099 () [10.1038/s41598-024-69532-y] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The Antioxidant and HDAC-Inhibitor α-Lipoic Acid Is Synergistic with Exemestane in Estrogen Receptor-Positive Breast Cancer Cells
International journal of molecular sciences 25(15), 8455 - () [10.3390/ijms25158455] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Molecular Mechanisms Underlying Single Nucleotide Polymorphism-Induced Reactivity Decrease in CYP2D6
Journal of chemical information and modeling 64(15), 6026 - 6040 () [10.1021/acs.jcim.4c00276]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Characterization of Size-tuneable Aescin-Lipid Nanoparticles as Platform for Stabilization of Membrane Proteins
Colloids and surfaces / B 242, 114071 () [10.1016/j.colsurfb.2024.114071] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Novel meriolin derivatives potently inhibit cell cycle progression and transcription in leukemia and lymphoma cells via inhibition of cyclin-dependent kinases (CDKs)
Cell death discovery 10(1), 279 () [10.1038/s41420-024-02056-6] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Identification of ligands binding to MB327-PAM-1, a binding pocket relevant for resensitization of nAChRs
Toxicology letters 398, 91-104 () [10.1016/j.toxlet.2024.05.013] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Synthesis and biological evaluation of novel MB327 analogs as resensitizers for desensitized nicotinic acetylcholine receptors after intoxication with nerve agents
Toxicology letters 397, 151 - 162 () [10.1016/j.toxlet.2024.05.011] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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A comparative electronic structure analysis of reactive metabolites of oxicams
Computational and theoretical chemistry 1237, 114648 - () [10.1016/j.comptc.2024.114648] BibTeX | EndNote: XML, Text | RIS

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MS Binding Assays with UNC0642 as reporter ligand for the MB327 binding site of the nicotinic acetylcholine receptor
Toxicology letters 392, 94 - 106 () [10.1016/j.toxlet.2024.01.003] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Extracting binding energies and binding modes from biomolecular simulations of fragment binding to endothiapepsin
Archiv der Pharmazie 357(5), e2300612 () [10.1002/ardp.202300612] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The ISG15-Protease USP18 Is a Pleiotropic Enhancer of HIV-1 Replication
Viruses 16(4), 485 - () [10.3390/v16040485] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Cryo-EM structures of lipidic fibrils of amyloid-β (1-40)
Nature Communications 15(1), 1297 () [10.1038/s41467-023-43822-x] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Molecular Mechanisms Underlying Medium-Chain Free Fatty Acid-Regulated Activity of the Phospholipase PlaF from Pseudomonas aeruginosa
JACS Au 4(3), 958 - 973 () [10.1021/jacsau.3c00725] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The metagenome‐derived esterase PET40 is highly promiscuous and hydrolyses polyethylene terephthalate ( PET )
The FEBS journal 291(1), 70-91 () [10.1111/febs.16924] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Diagnostic workup of suspected hereditary cholestasis in adults: a case report
Exploration of digestive diseases 2, 34-43 () [10.37349/edd.2023.00016] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Application of the C3-Methyltransferase StspM1 for the Synthesis of the Natural Pyrroloindole Motif
ACS catalysis 14(XXX), 227–236 () [10.1021/acscatal.3c04952] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The cyclophilin A-binding loop of the capsid regulates the human TRIM5α sensitivity of nonpandemic HIV-1
Proceedings of the National Academy of Sciences of the United States of America 120(48), e2306374120 () [10.1073/pnas.2306374120] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Regulation of STING activity in DNA sensing by ISG15 modification
Cell reports 42(11), 113277 - () [10.1016/j.celrep.2023.113277] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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LISTER: Semiautomatic Metadata Extraction from Annotated Experiment Documentation in eLabFTW
Journal of chemical information and modeling 63(20), 6224 - 6238 () [10.1021/acs.jcim.3c00744] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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AmberTools
Journal of chemical information and modeling 63(20), 6183 - 6191 () [10.1021/acs.jcim.3c01153] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Cryo-EM of Aβ Fibrils from Mouse Models find tg-APPArcSwe fibrils resemble those found in sporadic Alzheimer's disease patients
Nature neuroscience 26, 2073-2080 () [10.1038/s41593-023-01484-4] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Expanding the clinical and immunological phenotypes of PAX1-deficient SCID and CID patients
Clinical immunology 255, 109757 () [10.1016/j.clim.2023.109757] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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An archaeal lid-containing feruloyl esterase degrades polyethylene terephthalate
Communications chemistry 6(1), 193 () [10.1038/s42004-023-00998-z] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Integrative dynamic structural biology unveils conformers essential for the oligomerization of a large GTPase
eLife 12, e79565 () [10.7554/eLife.79565] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Combining structural and coevolution information to unveil allosteric sites
Chemical science 14(25), 7057-7067 () [10.1039/D2SC06272K] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Functional characterization of novel or yet uncharacterized ATP7B missense variants detected in patients with clinical Wilson's disease
Clinical genetics 104(2), 174-185 () [10.1111/cge.14352] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Resolution of Maximum Entropy Method-Derived Posterior Conformational Ensembles of a Flexible System Probed by FRET and Molecular Dynamics Simulations
Journal of chemical theory and computation 19(8), 2389 - 2409 () [10.1021/acs.jctc.2c01090] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopEnzyme: a framework and database for structural coverage of the functional enzyme space
Bioinformatics 39(3), btad116 () [10.1093/bioinformatics/btad116] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Enzyme adaptation to habitat thermal legacy shapes the thermal plasticity of marine microbiomes
Nature Communications 14(1), 1045 () [10.1038/s41467-023-36610-0] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Loading and Co-Solvent-Triggered Release of Okanin, a C4 Plant Key Enzyme Inhibitor, into/from Functional Microgels
The chemical engineering journal 460, 141631 () [10.1016/j.cej.2023.141631] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Atomic Resolution Insights into pH Shift Induced Deprotonation Events in LS-Shaped Aβ(1–42) Amyloid Fibrils
Journal of the American Chemical Society 145(4), 2161–2169 () [10.1021/jacs.2c09231] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The architecture of the 10‐23 DNA zyme and its implications for DNA ‐mediated catalysis
The FEBS journal 290(8), 2011-2021 () [10.1111/febs.16698] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions
Journal of chemical information and modeling 63(1), 281–298 () [10.1021/acs.jcim.2c01123] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A novel binding site in the nicotinic acetylcholine receptor for MB327 can explain its allosteric modulation relevant for organophosphorus-poisoning treatment
Toxicology letters 373, 160-171 () [10.1016/j.toxlet.2022.11.018] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopSuite: Collection of Deep Learning-Based Metamethods to Predict and Evaluate Protein Structures and Properties
NIC Symposium 2022: proceedings
NIC Symposium 2022, JülichJülich, Germany, 29 Sep 2022 - 30 Sep 20222022-09-292022-09-30
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 51, 47 - 54 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular interactions of FG nucleoporin repeats at high resolution
Nature chemistry 14(11), 1278 - 1285 () [10.1038/s41557-022-01035-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils
Nature Communications 13(1), 5385 () [10.1038/s41467-022-32797-w] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quaternary structure of patient-homogenate amplified α-synuclein fibrils modulates seeding of endogenous α-synuclein
Communications biology 5(1), 1040 () [10.1038/s42003-022-03948-y] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The 3D structure of lipidic fibrils of α-synuclein
Nature Communications 13(1), 6810 () [10.1038/s41467-022-34552-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Enzymatic C3-Methylation of Indoles Using Methyltransferase PsmD─Crystal Structure, Catalytic Mechanism, and Preparative Applications
ACS catalysis 12(22), 14130 - 14139 () [10.1021/acscatal.2c04240]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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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
The journal of biological chemistry 298(10), 102430 () [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
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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
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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
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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
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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
Journal of virology 94(23), e01338-20 () [10.1128/JVI.01338-20] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mechanism of fully-reversible, pH-sensitive inhibition of human glutamine synthetase by tyrosine nitration
Journal of chemical theory and computation 16(7), 4694–4705 () [10.1021/acs.jctc.0c00249] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools
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Binding Modes of Thioflavin T and Congo Red to the Fibril Structure of Amyloid-β(1–42)
Chemical communications 56, 7589-7592 () [10.1039/D0CC01161D] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins
Nature Communications 11(1), 1725 () [10.1038/s41467-020-15441-3] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Fluorophore-labeled cyclic nucleotides as potent agonists of cyclic nucleotide-regulated ion channels
ChemBioChem 21(16), 2311-2320 () [10.1002/cbic.202000116] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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
Nature Communications 11(1), 1231 () [10.1038/s41467-020-14886-w] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Simulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42)
NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Germany, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 53 - 61 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural and dynamic insights revealing how lipase binding domain MD1 of Pseudomonas aeruginosa foldase affects lipase activation
Scientific reports 10(1), 3578 () [10.1038/s41598-020-60093-4] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A Novel Polyester Hydrolase From the Marine Bacterium Pseudomonas aestusnigri – Structural and Functional Insights
Frontiers in microbiology 11, 114 () [10.3389/fmicb.2020.00114] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopModel: Template-based protein structure prediction at low sequence identity using top-down consensus and deep neural networks
Journal of chemical theory and computation 16(3), 1953-1967 () [10.1021/acs.jctc.9b00825] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Systematically scrutinizing the impact of substitution sites on thermostability and detergent tolerance for Bacillus subtilis lipase A
Journal of chemical information and modeling 60(3), 1568-1584 () [10.1021/acs.jcim.9b00954] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Dimerization energetics of the G‐protein coupled bile acid receptor TGR5 from all‐atom simulations
Journal of computational chemistry 41(9), 874-884 () [10.1002/jcc.26135] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A
Journal of computational chemistry 4(6), 500-512 () [10.1002/jcc.26085] 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
Biophysical journal 116(3, Suppl 1) 333a - () [10.1016/j.bpj.2018.11.1815] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Synthesis of peptoid-based class I selective histone deacetylase inhibitors with chemosensitizing properties
Journal of medicinal chemistry 62(24), 11260-11279 () [10.1021/acs.jmedchem.9b01489]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Surprising Non-Additivity of Methyl-Groups in Drug-Kinase Interaction
ACS chemical biology 14(12), 2585-2594 () [10.1021/acschembio.9b00476]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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N 6 -modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels
The journal of biological chemistry 294, 17978-17987 () [10.1074/jbc.RA119.010246] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Basal Histamine H4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif
Chemistry - a European journal 25(64), 14613-14624 () [10.1002/chem.201902801]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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C-terminal Modulators of Heat Shock Protein of 90 kDa (HSP90): State of Development and Modes of Action
Bioorganic & medicinal chemistry 27(21), 115080 () [10.1016/j.bmc.2019.115080] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Small-molecule inhibitors of nisin resistance protein NSR from the human pathogen Streptococcus agalactiae
Bioorganic & medicinal chemistry 27(20), 115079 () [10.1016/j.bmc.2019.115079] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The tetrahydroxanthone-dimer phomoxanthone A is a strong inducer of apoptosis in cisplatin-resistant solid cancer cells
Bioorganic & medicinal chemistry 27(19), 115044 () [10.1016/j.bmc.2019.115044] BibTeX | EndNote: XML, Text | RIS

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Fluorescent analogs of peptoid-based HDAC inhibitors: Synthesis, biological activity and cellular uptake kinetics
Bioorganic & medicinal chemistry 27(19), 115039 - () [10.1016/j.bmc.2019.07.055]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Partially inserted nascent chain unzips the lateral gate of the Sec translocon
EMBO reports 20, e48191 () [10.15252/embr.201948191] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Posttranslational modification of the NADP-malic enzyme involved in C4 photosynthesis fine-tunes the enzymatic activity during the day
The plant cell 31(10), 2525-2539 () [10.1105/tpc.19.00406] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Biallelic mutation of human SLC6A6 encoding the taurine transporter TAUT is linked to early retinal degeneration
The FASEB journal 33(10), 11507–11527 () [10.1096/fj.201900914RR]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts
Scientific reports 9(1), 10068 () [10.1038/s41598-019-46496-y] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain
Scientific reports 9(1), 8869 () [10.1038/s41598-019-45189-w] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building
Journal of chemical information and modeling 59(6), 2522-2528 () [10.1021/acs.jcim.9b00269] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Novel Fluorescent Cyclic Nucleotide Derivatives to Study CNG and HCN Channel Function
Biophysical journal 116(12), 2411-2422 () [10.1016/j.bpj.2019.05.006] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Calcium-promoted interaction between the C2-domain protein EHB1 and metal transporter IRT1 inhibits Arabidopsis iron acquisition
Plant physiology 180(3), 1564-1581 () [10.1104/pp.19.00163]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Cosolvent-enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-based Drug Design
Journal of chemical theory and computation 15(5), 3331–3343 () [10.1021/acs.jctc.8b01295] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Novel 3,4-Dihydroisocoumarins Inhibit Human P-gp and BCRP in Multidrug Resistant Tumors and Demonstrate Substrate Inhibition of Yeast Pdr5
Frontiers in pharmacology 10, 400 () [10.3389/fphar.2019.00400] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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JAK2 p.G571S in B-cell precursor acute lymphoblastic leukemia: a synergizing germline susceptibility
Leukemia 33, 2331–2335 () [10.1038/s41375-019-0459-z] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Pseudomonas aeruginosa esterase PA2949, a bacterial homolog of the human membrane esterase ABHD6: expression, purification and crystallization
Acta crystallographica / F Structural biology communications Section F F75(4), 270 - 277 () [10.1107/S2053230X19002152] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Phosphorylated tyrosine 93 of hepatitis C virus nonstructural protein 5A is essential for interaction with host c-Src and efficient viral replication
The journal of biological chemistry 294, 7388-7402 () [10.1074/jbc.RA119.007656]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Co-culture of the fungus Fusarium tricinctum with Streptomyces lividans induces production of cryptic naphthoquinone dimers
RSC Advances 9(3), 1491 - 1500 () [10.1039/C8RA09067J] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view
The new phytologist 222(2), 1043-1053 () [10.1111/nph.15646] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Converging a Knowledge-Based Scoring Function: DrugScore2018
Journal of chemical information and modeling 59(1), 509–521 () [10.1021/acs.jcim.8b00582] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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FK506 resistance of Saccharomyces cerevisiae Pdr5 and Candida albicans Cdr1 involves mutations in the transmembrane domains and extracellular loops
Antimicrobial agents and chemotherapy 63(1), e01146-18 () [10.1128/AAC.01146-18] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Design, Synthesis and Biological Evaluation of β-Peptoid-Capped HDAC Inhibitors with Anti-Neuroblastoma and Anti-Glioblastoma Activity
MedChemComm 10(7), 1109-1115 () [10.1039/C8MD00454D]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality Assessment
Journal of chemical theory and computation 14(11), 6117–6126 () [10.1021/acs.jctc.8b00690]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation
Scientific reports 8(1), 14960 () [10.1038/s41598-018-33050-5] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Relevance of N-terminal residues for amyloid-β binding to platelet integrin α IIb β 3 , integrin outside-in signaling and amyloid-β fibril formation
Cellular signalling 50, 121 - 130 () [10.1016/j.cellsig.2018.06.015]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Interaction of Ochratoxin A and Its Thermal Degradation Product 2′R-Ochratoxin A with Human Serum Albumin
Toxins 10(7), 256 - () [10.3390/toxins10070256] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Targeting HSP90 dimerization via the C-terminus is effective in imatinib resistant CML and lacks heat shock response
Blood 132(3), 307-320 () [10.1182/blood-2017-10-810986] BibTeX | EndNote: XML, Text | RIS

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On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation
Scientific reports 8(1), 5733 () [10.1038/s41598-018-23778-5] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1
Scientific reports 8(1), 3890 () [10.1038/s41598-018-21952-3] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Unravelling the Di- and Oligomerisation Interfaces of the G-Protein Coupled Bile Acid Receptor TGR5 via Integrative Modelling
NIC Symposium 2018, JülichJülich, Germany, 22 Feb 2018 - 23 Feb 20182018-02-222018-02-23 Jülich : John von Neumann Institute for Computing, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 49, 25 - 31 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The human platelet antigen-1b variant of $\alpha$$_{IIb}$β$_{3}$ allosterically shifts the dynamic conformational equilibrium of this integrin toward the active state
The journal of biological chemistry 293, 4830-4844 () [10.1074/jbc.RA118.002149] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Identification of a Conserved Interface of Human Immunodeficiency Virus Type 1 and Feline Immunodeficiency Virus Vifs with Cullin 5
Journal of virology 92(6), e01697-17 () [10.1128/JVI.01697-17] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Contribution of single amino acid and codon substitutions to the production and secretion of a lipase by Bacillus subtilis
Microbial cell factories 16(1), 160 () [10.1186/s12934-017-0772-z] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site
Journal of chemical information and modeling 57(11), 2822–2832 () [10.1021/acs.jcim.7b00567]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Rigidity theory for biomolecules: concepts, software, and applications
Wiley interdisciplinary reviews / Computational Molecular Science 7(4), e1311 () [10.1002/wcms.1311] BibTeX | EndNote: XML, Text | RIS

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On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase
Scientific reports 7(1), 8020 () [10.1038/s41598-017-08521-w] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Lipid Transport by the ABC Transporter MDR3
Innovatives Supercomputing in Deutschland 15(1), 82-86 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Force field dependence of riboswitch dynamics
Methods in enzymology 553, 163‐191 () [10.1016/bs.mie.2014.10.056] BibTeX | EndNote: XML, Text | RIS

Letzte Änderung: 08.06.2022