Publications
2025 Scientific Article in Chemical Science Chem. Sci. 16, 670-684 (2025)
Assessment of fine-tuned large language models for real-world chemistry and material science applications.
Lecture Notes in Computer Science In: (1st International Workshop on AI in Drug Discovery (AIDD)). Gewerbestrasse 11, Cham, Ch-6330, Switzerland: Springer International Publishing Ag, 2025. 165-166 (Lect. Notes Comput. Sc. ; 14894)
Improving route development using convergent retrosynthesis planning.
2025 Scientific Article in European Journal of Pharmaceutical Sciences Eur. J. Pharm. Sci. 204:106946 (2025)
The state-of-the-art machine learning model for plasma protein binding prediction: Computational modeling with OCHEM and experimental validation.
2024 Editorial in Chemical Research in Toxicology Chem. Res. Toxicol. 37, 127-128 (2024)
Invitation to apply or nominate for membership in the early career board of Chemical Research in Toxicology.
2024 Scientific Article in Journal of Cheminformatics J. Cheminformatics 16:139 (2024)
Be aware of overfitting by hyperparameter optimization!
2024 Scientific Article in Science immunology Sci. Immunol. 9:eadl1467 (2024)
A helminth enzyme subverts macrophage-mediated immunity by epigenetic targeting of prostaglandin synthesis.
2024 Scientific Article in Nature Communications Nat. Commun. 15:10515 (2024)
Frequent transitions in self-assembly across the evolution of a central metabolic enzyme.
2024 Scientific Article in Nature Communications Nat. Commun. 15:10307 (2024)
Cryo-EM structure of single-layered nucleoprotein-RNA complex from Marburg virus.
2024 Scientific Article in Molecular Cell Mol. Cell 84, 4629-4644.e9 (2024)
PRDX6 dictates ferroptosis sensitivity by directing cellular selenium utilization.
2024 Scientific Article in Nucleic Acids Research Nucleic Acids Res. 52, 14205-14228 (2024)
Intrinsically disordered RNA-binding motifs cooperate to catalyze RNA folding and drive phase separation.
2024 Scientific Article in EMBO Reports EMBO Rep., DOI: 10.1038/s44319-024-00285-5 (2024)
PARP1 condensates differentially partition DNA repair proteins and enhance DNA ligation.
2024 Scientific Article in Cells Cells 13:1563 (2024)
The nuclear speckles protein SRRM2 is exposed on the surface of cancer cells.
2024 Scientific Article in International Journal of Biological Macromolecules Int. J. Biol. Macromol. 280:135510 (2024)
Structural dynamics of the TPR domain of the peroxisomal cargo receptor Pex5 in Trypanosoma.
2024 Letter to the Editor in Circulation Circulation 150, 1213-1216 (2024)
Mex3a protects against atherosclerosis: Evidence from mice and humans.
2024 Scientific Article in International Journal of Molecular Sciences Int. J. Mol. Sci. 25:9267 (2024)
Galectin-1 attenuates PDGF-mediated AKT signaling in retinal pigment epithelial cells.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15017 LNCS, v-vi (2024)
Preface.
Structure In:. 2024. 1281-1287 (Structure ; 32)
RNA dynamics from experimental and computational approaches.
2024 Scientific Reports Sci. Rep. 14:21579 (2024)
Correction to: AI is a viable alternative to high throughput screening: A 318-target study (Scientific Reports, (2024), 14, 1, (7526), 10.1038/s41598-024-54655-z).
2024 Meeting abstract in Allergologie Allergologie 47, accepted (2024)
Co-exposure of nasal epithelial cells to different bioaerosols at the air-liquid interface.
2024 Review in British Journal of Pharmacology Br. J. Pharmacol., DOI: 10.1111/bph.17314 (2024)
The path to the G protein-coupled receptor structural landscape: Major milestones and future directions.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15019 LNCS, v-vi (2024)
Preface.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15020 LNCS, v-vi (2024)
Preface.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15023 LNCS, v-vi (2024)
Preface.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15018 LNCS, v-vi (2024)
Preface.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15024 LNCS, v-vi (2024)
Preface.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15022 LNCS, v-vi (2024)
Preface.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15025 LNCS, v-vi (2024)
Preface.
Lecture Notes in Computer Science In: AI in Drug Discovery. Gewerbestrasse 11, Cham, Ch-6330, Switzerland: Springer International Publishing Ag, 2024. 98-115 (Lect. Notes Comput. Sc. ; 14894 LNCS)
Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 14894 LNCS, v-vi (2024)
Preface.
2024 Editorial in Lecture Notes in Computer Science Lect. Notes Comput. Sc. 15016 LNCS, v-vi (2024)
Preface.
2024 Scientific Article in ACS Chemical Neuroscience ACS Chem. Neurosci. 15, 3181-3201 (2024)
Exploring novel GSK-3β inhibitors for anti-neuroinflammatory and neuroprotective effects: Synthesis, crystallography, computational analysis, and biological evaluation.
2024 Scientific Article in Nature Nature 633, 459–464 (2024)
Visualizing chaperonin function in situ by cryo-electron tomography.
2024 Review in Current Opinion in Structural Biology Curr. Opin. Struct. Biol. 88:102907 (2024)
Dynamic interactions drive early spliceosome assembly.
2024 Scientific Article in Neurology Genetics Neurol. Genet. 10:e200181 (2024)
Inherited PURA pathogenic variant associated with a mild neurodevelopmental disorder.
2024 Nature Communications Nat. Commun. 15:6632 (2024)
Correction to "The thymocyte-specific RNA-binding protein Arpp21 provides TCR repertoire diversity by binding to the 3'-UTR and promoting Rag1 mRNA expression".
2024 Scientific Article in Biomolecular NMR Assignments Biomol. NMR Assign., DOI: 10.1007/s12104-024-10189-z (2024)
Manual and automatic assignment of two different Aβ40 amyloid fibril polymorphs using MAS solid-state NMR spectroscopy.
2024 Review in Chemistry - A European Journal Chem. Eur. J. 30:e202400277 (2024)
Aggregation mechanisms and molecular structures of amyloid-β in Alzheimer's disease.
2024 Scientific Article in Cell Reports Cell Rep. 43:114526 (2024)
Preferred inhibition of pro-apoptotic Bak by BclxL via a two-step mechanism.
2024 Scientific Article in Nature Computational Science Nat. Comput. Sci. 4, 367–378 (2024)
MISATO: Machine learning dataset of protein-ligand complexes for structure-based drug discovery.
2024 Scientific Article in Journal of Cheminformatics J. Cheminformatics 16:57 (2024)
AiZynthFinder 4.0: Developments based on learnings from 3 years of industrial application.
2024 Scientific Article in Communications Biology Comm. Biol. 7:776 (2024)
Zinc and pH modulate the ability of insulin to inhibit aggregation of islet amyloid polypeptide.
2024 International Journal of Biological Macromolecules Int. J. Biol. Macromol. 276:133473 (2024)
Corrigendum to "SARS-CoV-2 Mpro oligomerization as a potential target for therapy" [Int. J. Biol. Macromol. 267 (Part 1) (May 2024) 131392].
2024 Scientific Article in Journal of the American Chemical Society J. Am. Chem. Soc. 146, 19077–19087 (2024)
Modulation of Alzheimer's disease Aβ40 fibril polymorphism by the small heat shock protein αB-crystallin.
2024 Scientific Article in ACS applied materials & interfaces ACS Appl. Mater. Interfaces 16, 37275-37287 (2024)
Light-induced transformation of virus-like particles on TiO2.
2024 Scientific Article in Journal of Controlled Release J. Control. Release 372, 522-530 (2024)
Tuning the photophysical properties of cyanine by barbiturate functionalization and nanoformulation for efficient optoacoustics- guided phototherapy.
2024 Editorial in Nature Communications Nat. Commun. 15:5145 (2024)
The dynamic world of the 8-17 DNAzyme.
2024 Scientific Article in eLife eLife 13:27 (2024)
PURA syndrome-causing mutations impair PUR-domain integrity and affect P-body association.
2024 Scientific Article in Proceedings of the National Academy of Sciences of the United States of America Proc. Natl. Acad. Sci. U.S.A. 121:e2401458121 (2024)
Atomic resolution structure of full-length human insulin fibrils.
2024 Scientific Article in Journal of the American Chemical Society J. Am. Chem. Soc. 146, 15403-15410 (2024)
Efficient segmental isotope labeling of integral membrane proteins for high-resolution NMR studies.
2024 Scientific Article in Journal of the American Chemical Society J. Am. Chem. Soc. 146, 13783-13796 (2024)
Structural insights into seeding mechanisms of hIAPP fibril formation.
2024 Scientific Article in The Plant cell Plant Cell:koae145 (2024)
A prion-like domain is required for phase separation and chloroplast RNA processing during cold acclimation in Arabidopsis.
2024 Scientific Article in Nature Communications Nat. Commun. 15:3888 (2024)
Intramolecular autoinhibition regulates the selectivity of PRPF40A tandem WW domains for proline-rich motifs.
2024 Scientific Article in Journal of Cell Biology, The J. Cell Biol. 223:e202309027 (2024)
Determinants of minor satellite RNA function in chromosome segregation in mouse embryonic stem cells.
2024 Molecules Molecules 29:2 (2024)
Correction: Miranda et al. Anion Binding by Fluorescent Ureido-Hexahomotrioxacalix[3]arene Receptors: An NMR, Absorption and Emission Spectroscopic Study. Molecules 2022, 27, 3247.
2024 Scientific Article in Nature Nature 628, 894-900 (2024)
Emergence of fractal geometries in the evolution of a metabolic enzyme.
2024 Scientific Article in Nature Communications Nat. Commun. 15:3317 (2024)
Modulation of peroxisomal import by the PEX13 SH3 domain and a proximal FxxxF binding motif.
2024 Scientific Article in International Journal of Biological Macromolecules Int. J. Biol. Macromol. 267:131392 (2024)
SARS-CoV-2 Mpro oligomerization as a potential target for therapy.
2024 Scientific Article in Journal of Cheminformatics J. Cheminformatics 16:39 (2024)
Using test-time augmentation to investigate explainable AI: Inconsistencies between method, model and human intuition.
2024 Scientific Article in Scientific Reports Sci. Rep. 14:7526 (2024)
AI is a viable alternative to high throughput screening: A 318-target study.
2024 Editorial in Chemical Research in Toxicology Chem. Res. Toxicol. 37, 825-826 (2024)
Tox24 Challenge.
2024 Scientific Article in Nature metabolism Nat. Metab., DOI: 10.1038/s42255-024-01025-8 (2024)
A spatiotemporal proteomic map of human adipogenesis.
2024 Scientific Article in Nature Communications Nat. Commun. 15:2194 (2024)
The thymocyte-specific RNA-binding protein Arpp21 provides TCR repertoire diversity by binding to the 3'-UTR and promoting Rag1 mRNA expression.
2024 Scientific Article in Nucleic Acids Research Nucleic Acids Res. 52, 6441-6458 (2024)
Despite the odds: Formation of the SARS-CoV-2 methylation complex.
2024 Scientific Article in Cell Reports Methods Cell Rep. Methods 4, 18:100710 (2024)
A tangible method to assess native ferroptosis suppressor activity.
2024 Scientific Article in Digital Discovery Digit. Discov. 3:558 (2024)
Models Matter: The impact of single-step retrosynthesis on synthesis planning.
2024 Scientific Article in Nature chemistry Nat. Chem. 16, 363-372 (2024)
Characterizing ATP processing by the AAA+ protein p97 at the atomic level.
2024 Scientific Article in NAR: Genomics and Bioinformatics NAR Gen. Bioinfo. 6:lqae002 (2024)
Analysis of the inter-domain orientation of tandem RRM domains with diverse linkers: Connecting experimental with AlphaFold2 predicted models.
2024 Scientific Article in Acta Crystallographica Section F Acta Crystallogr. F-Struct. Biol. Cryst. Commun. 80, 36-42 (2024)
Crystal structure of the RNA-recognition motif of Drosophila melanogaster tRNA (uracil-5-)-methyltransferase homolog A.
2024 Scientific Article in JHEP Reports JHEP Rep. 6:100997 (2024)
Introducing adjuvant-loaded particulate hepatitis B core antigen as an alternative therapeutic hepatitis B vaccine component.
2024 Scientific Article in SLAS Discovery SLAS Discov. 29:100144 (2024)
The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS Joint Compound Solubility Challenge.
2024 Scientific Article in Cells Cells 13:13 (2024)
Fully human herpesvirus-specific neutralizing IgG antibodies generated by EBV immortalization of splenocytes-derived from immunized humanized Mice.
2024 Scientific Article in Nature Communications Nat. Commun. 15:414 (2024)
Epstein-Barr virus-driven B cell lymphoma mediated by a direct LMP1-TRAF6 complex.
2024 Scientific Article in Biochimica et Biophysica Acta - Biomembranes Biochim. Biophys. Acta-Biomembr. 1866:184272 (2024)
Structural characterization of the antimicrobial peptides myxinidin and WMR in bacterial membrane mimetic micelles and bicelles.
2024 Review in Journal of Chemical Information and Modeling J. Chem. Inf. Model. 64, 42-56 (2024)
When yield prediction does not yield prediction: An overview of the current challenges.
2024 Scientific Article in Plant Journal, The Plant J. 118, 203-224 (2024)
Arabidopsis thaliana GLYCINE RICH RNA-BINDING PROTEIN 7 interaction with its iCLIP target LHCB1.1 correlates with changes in RNA stability and circadian oscillation.
2023 Scientific Article in Innovative Biosystems and Bioengineering Innov. Biosyst. Bioeng. 7, 25-35 (2023)
Antibacterial activity of 1-dodecylpyridinium tetrafluoroborate and its inclusion complex with sulfobutyl ether-β-cyclodextrin against MDR acinetobacter Baumannii strains.
2023 Scientific Article in ACS sensors ACS sens. 8, 4597-4606 (2023)
Kinetic FRET assay to measure binding-induced conformational changes of nucleic acids.
2023 Scientific Article in Nature Structural & Molecular Biology Nat. Struct. Mol. Biol. 30, 1913-1924 (2023)
Talin and kindlin use integrin tail allostery and direct binding to activate integrins.
2023 Scientific Article in Biomedicines Biomedicines 11:2892 (2023)
SARS-CoV-2 and Epstein-Barr Virus-like particles associate and fuse with extracellular vesicles in virus neutralization tests.
2023 Scientific Article in Cell Reports Cell Rep., DOI: 10.1016/j.celrep.2023.113534:113534 (2023)
SAP30BP interacts with RBM17/SPF45 to promote splicing in a subset of human short introns.
2023 Scientific Article in Journal of Medicinal Chemistry J. Med. Chem. 66, 15715-15727 (2023)
Discovery of inhibitory fragments that selectively target spire2-FMN2 interaction.
2023 Scientific Article in Proceedings of the National Academy of Sciences of the United States of America Proc. Natl. Acad. Sci. U.S.A. 120, 11:e2309205120 (2023)
Unrestrained cleavage of Roquin-1 by MALT1 induces spontaneous T cell activation and the development of autoimmunity.
2023 Review in Pharmacological reviews Pharmacol. Rev. 75, 1167-1199 (2023)
Therapeutic potential of targeting prokineticin receptors in diseases.
2023 Scientific Article in Journal of Molecular Biology J. Mol. Biol. 435:168300 (2023)
Assembly-dependent structure formation shapes human interleukin-23 versus interleukin-12 secretion.
2023 Scientific Article in Scientific Reports Sci. Rep. 13:18114 (2023)
Binding mechanism and biological effects of flavone DYRK1A inhibitors for the design of new antidiabetics.
2023 Scientific Article in Nature Structural & Molecular Biology Nat. Struct. Mol. Biol. 30, 1806-1815 (2023)
Integrated chemical and genetic screens unveil FSP1 mechanisms of ferroptosis regulation.
2023 Scientific Article in Magnetic Resonance Mag. Resonance 4, 199-215 (2023)
Performance of the cross-polarization experiment in conditions of radiofrequency field inhomogeneity and slow to ultrafast magic angle spinning (MAS).
2023 Scientific Article in Nucleic Acids Research Nucleic Acids Res. 51, 8691-8710 (2023)
Human TRMT2A methylates tRNA and contributes to translation fidelity.
2023 Scientific Article in Physical Chemistry, Chemical Physics Phys. Chem. Chem. Phys. 25, 24031-24041 (2023)
When catchers meet - a computational study on the dimerization of the Buckycatcher.
2023 Scientific Article in EJNMMI Research EJNMMI Res. 13:78 (2023)
First clinical experience with fractionated intracavitary radioimmunotherapy using [177Lu]Lu-6A10-Fab fragments in patients with glioblastoma: A pilot study.
2023 Scientific Article in Frontiers in Molecular Biosciences Front. Mol. Biosci. 10:1215550 (2023)
Interaction patterns of methoprene-tolerant and germ cell-expressed Drosophila JH receptors suggest significant differences in their functioning.
2023 Scientific Article in Nature Nature 619, E9-E18 (2023)
DHODH inhibitors sensitize to ferroptosis by FSP1 inhibition.
2023 Scientific Article in Journal of Magnetic Resonance Open J. Magn. Reson. Open 16-17:100122 (2023)
Optimal control derived sensitivity-enhanced CA-CO mixing sequences for MAS solid-state NMR – Applications in sequential protein backbone assignments.
2023 Scientific Article in European Journal of Medicinal Chemistry Eur. J. Med. Chem. 258:115587 (2023)
Development of novel PEX5-PEX14 protein-protein interaction (PPI) inhibitors based on an oxopiperazine template.
2023 Scientific Article in Nature Nature 619, 371-377 (2023)
Phase separation of FSP1 promotes ferroptosis.
2023 Scientific Article in Nature Communications Nat. Commun. 14:3755 (2023)
Mechanistic insights into the aggregation pathway of the patient-derived immunoglobulin light chain variable domain protein FOR005.
2023 Scientific Article in Communications Biology Comm. Biol. 6:386 (2023)
Extrinsic stabilization of antiviral ACE2-Fc fusion proteins targeting SARS-CoV-2.
2023 Scientific Article in Molecules Molecules 28:18 (2023)
A buckycatcher in solution-a computational perspective.
2023 Scientific Article in Nature Methods Nat. Methods 20, 523-535 (2023)
Reliability and accuracy of single-molecule FRET studies for characterization of structural dynamics and distances in proteins.
2023 Scientific Article in Chemical Science Chem. Sci. 14, 3235-3246 (2023)
Reagent prediction with a molecular transformer improves reaction data quality.
2023 Review in Archives of Toxicology Arch. Toxicol. 97, 1267-1283 (2023)
Modernizing persistence-bioaccumulation-toxicity (PBT) assessment with high throughput animal-free methods.
2023 Scientific Article in Journal of Medicinal Chemistry J. Med. Chem. 66, 4009-4024 (2023)
Silmitasertib (CX-4945), a clinically used CK2-kinase inhibitor with additional effects on GSK3β and DYRK1A kinases: A structural perspective.
2023 Scientific Article in Nature Structural & Molecular Biology Nat. Struct. Mol. Biol. 30, 761-769 (2023)
Structural basis of metabolite transport by the chloroplast outer envelope channel OEP21.
2023 Scientific Article in Journal of Structural Biology J. Struct. Biol. 215:107970 (2023)
NMR sample optimization and backbone assignment of a stabilized neurotensin receptor.
2023 Scientific Article in Journal of Chemical Theory and Computation J. Chem. Theory Comput. 19, 3672-3685 (2023)
Molecular dynamics simulations with grand-canonical reweighting suggest cooperativity effects in RNA structure probing experiments.
2023 Scientific Article in International Journal of Molecular Sciences Int. J. Mol. Sci. 24:18 (2023)
Endogenous galectin-1 modulates cell biological properties of immortalized retinal pigment epithelial cells in vitro.
2023 Scientific Article in Journal of Biomedical Science J. Biomed. Sci. 30:72 (2023)
5'-Ectonucleotidase CD73/NT5E supports EGFR-mediated invasion of HPV-negative head and neck carcinoma cells.
2023 Editorial in Chemical Research in Toxicology Chem. Res. Toxicol. 36, 1163-1167 (2023)
Introduction to the special issue: AI meets toxicology.
2023 Scientific Article in Nature Communications Nat. Commun. 14:4504 (2023)
Pharmacological perturbation of the phase-separating protein SMNDC1.
2023 Scientific Article in Molecular Cell Mol. Cell 83, 2653-2672.e15 (2023)
FUBP1 is a general splicing factor facilitating 3' splice site recognition and splicing of long introns.
2023 Scientific Article in Nucleic Acids Research Nucleic Acids Res. 51, 8880-8890 (2023)
Steric hindrance and structural flexibility shape the functional properties of a guanine-rich oligonucleotide.
2023 Scientific Article in Nature Communications Nat. Commun. 14:4233 (2023)
Structural basis for specific RNA recognition by the alternative splicing factor RBM5.
2023 Scientific Article in Expert Opinion on Drug Discovery Expert Opin. Drug Discov. 18, 821-833 (2023)
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions.
2023 Scientific Article in PLoS Computational Biology PLoS Comput. Biol. 19:e1010859 (2023)
Deciphering the RRM-RNA recognition code: A computational analysis.
2023 Scientific Article in Journal of Biological Chemistry, The J. Biol. Chem. 299:102926 (2023)
Liquid-liquid phase separation of amyloid-β oligomers modulates amyloid fibrils formation.
2023 Scientific Article in Pharmaceutics Pharmaceutics 15:19 (2023)
Identification of autophagy as a functional target suitable for the pharmacological treatment of mitochondrial membrane protein-associated neurodegeneration (MPAN) in vitro.
2023 Scientific Article in Nucleic Acids Research Nucleic Acids Res. 51, 1297-1316 (2023)
Depletion of the RNA-binding protein PURA triggers changes in posttranscriptional gene regulation and loss of P-bodies.
2023 Scientific Article in Nucleic Acids Research Nucleic Acids Res. 51, 831-851 (2023)
Npl3 functions in mRNP assembly by recruitment of mRNP components to the transcription site and their transfer onto the mRNA.
2023 Review in Methods in Enzymology Methods Enzymol. 678, 263-297 (2023)
Combining NMR, SAXS and SANS to characterize the structure and dynamics of protein complexes.
2022 Scientific Article in eLife eLife 11:e77443 (2022)
DNA damage independent inhibition of NF-kB transcription by anthracyclines.
2022 Scientific Article in European Journal of Medicinal Chemistry Eur. J. Med. Chem. 243:114778 (2022)
Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.
2022 Scientific Article in Biological Chemistry Biol. Chem., DOI: 10.1515/hsz-2022-0177 (2022)
Distinct conformational and energetic features define the specific recognition of (di)aromatic peptide motifs by PEX14.
2022 Scientific Article in EMBO Journal, The EMBO J. 41:e112440 (2022)
Biochemically validated structural model of the 15-subunit intraflagellar transport complex IFT-B.
2022 Scientific Article in Journal of Molecular Biology J. Mol. Biol. 434:167861 (2022)
The advanced properties of circularized MSP nanodiscs facilitate high-resolution NMR studies of membrane proteins: Advanced NMR properties of circular MSP nanodiscs.
2022 Scientific Article in Journal of Medicinal Chemistry J. Med. Chem. 65, 14481-14526 (2022)
Development of noncovalent small-molecule Keap1-Nrf2 inhibitors by fragment-based drug discovery.
2022 Scientific Article in Journal of Molecular Liquids J. Mol. Liq. 366:120247 (2022)
Machine learning models for phase transition and decomposition temperature of ionic liquids.
2022 Scientific Article in Journal of the American Chemical Society J. Am. Chem. Soc. 144, 17336-17340 (2022)
Sensitivity-enhanced multidimensional solid-state NMR spectroscopy by optimal-control-based transverse mixing sequences.
2022 Editorial in Chemical Research in Toxicology Chem. Res. Toxicol. 35, 1289-1290 (2022)
Artificial intelligence meets toxicology.
2022 Scientific Article in Journal of Chemical Information and Modeling J. Chem. Inf. Model. 62, 3685-3694 (2022)
ULYSSES: An efficient and easy to use semiempirical library for C+.
2022 Scientific Article in Frontiers in Immunology Front. Immunol. 13:958952 (2022)
A novel monoclonal IgG1 antibody specific for Galactose-alpha-1,3-galactose questions alpha-Gal epitope expression by bacteria.
2022 Scientific Article in Scientific Reports Sci. Rep. 12:14705 (2022)
Small molecule mediated inhibition of protein cargo recognition by peroxisomal transport receptor PEX5 is toxic to Trypanosoma.
2022 Scientific Article in Journal of Structural Biology J. Struct. Biol. 6:100069 (2022)
SAA fibrils involved in AA amyloidosis are similar in bulk and by single particle reconstitution: A MAS solid-state NMR study.
2022 Scientific Article in ChemPhysChem ChemPhysChem 23:e202200395 (2022)
Acid rain and flue gas: Quantum chemical hydrolysis of NO2.
2022 Scientific Article in Nanophotonics Nanophotonics 11, 4637–4647 (2022)
Multifunctional croconaine nanoparticles for efficient optoacoustic imaging of deep tumors and photothermal therapy.
2022 Scientific Article in ACS Chemical Biology ACS Chem. Biol. 17, 2655-2663 (2022)
Exploring the surface of the ectodomain of the PD-L1 immune checkpoint with small-molecule fragments.
2022 Scientific Article in Journal of Computational Chemistry J. Comput. Chem. 43, 1633-1640 (2022)
Explicit solvent repulsive scaling replica exchange molecular dynamics (RS-REMD) in molecular modeling of protein-glycosaminoglycan complexes.
2022 Scientific Article in ACS Chemical Biology ACS Chem. Biol. 17, 1745-1755 (2022)
19F-NMR unveils the ligand-induced conformation of a catalytically inactive twisted homodimer of tRNA-guanine transglycosylase.
2022 Scientific Article in Journal of Molecular Biology J. Mol. Biol. 434:167705 (2022)
Conformational effects of a cancer-linked mutation in pri-miR-30c RNA.
2022 Scientific Article in Molecules Molecules 27:3838 (2022)
How to catch the ball: Fullerene binding to the corannulene pincer.
2022 Scientific Article in Scientific Reports Sci. Rep. 12:9593 (2022)
Characterization of SARS-CoV-2 replication complex elongation and proofreading activity.
2022 Scientific Article in Journal of Biological Chemistry, The J. Biol. Chem. 298:102101 (2022)
Extended conformational states dominate the Hsp90 chaperone dynamics.
2022 Scientific Article in Structure Structure 30, 1050-1054.e2 (2022)
Refolding of lid subdomain of SARS-CoV-2 nsp14 upon nsp10 interaction releases exonuclease activity.
2022 Scientific Article in Nature Nature 608, 778-783 (2022)
A non-canonical vitamin K cycle is a potent ferroptosis suppressor.
2022 Scientific Article in Antibiotics Antibiotics 11:491 (2022)
Theoretical and experimental studies of phosphonium ionic liquids as potential antibacterials of MDR Acinetobacter baumannii.
2022 Scientific Article in Science Advances Sci. Adv. 8:eabp9153 (2022)
Modulation of pre-mRNA structure by hnRNP proteins regulates alternative splicing of MALT1.
2022 Review in Progress in Nuclear Magnetic Resonance Spectroscopy Prog. Nucl. Magn. Reson. Spectrosc. 130-131, 45-59 (2022)
Field and magic angle spinning frequency dependence of proton resonances in rotating solids.
2022 Scientific Article in PLoS ONE PLoS ONE 17:e0265805 (2022)
Galectin-1 and -3 in high amounts inhibit angiogenic properties of human retinal microvascular endothelial cells in vitro.
2022 Scientific Article in Virulence Virulence 13, 483-501 (2022)
Presence and function of Hbl B', the fourth protein component encoded by the hbl operon in Bacillus cereus.
2022 Scientific Article in Plant Biotechnology Journal Plant Biotechnol. J. 20, 1928-1939 (2022)
The transient expression of recombinant proteins in plant cell packs facilitates stable isotope labeling for NMR spectroscopy.
2022 Scientific Article in Journal of Experimental Botany J. Exp. Bot. 73, 3531–3551 (2022)
Two wrongs make a right: Heat stress reversion of a male-sterile Brassica napus line.
2022 Scientific Article in Molecules Molecules 27:3247 (2022)
Anion binding by fluorescent ureido-hexahomotrioxacalix[3]arene receptors: An NMR, absorption and emission spectroscopic study.
2022 Scientific Article in Informatics Informatics 9:8 (2022)
What features of ligands are relevant to the opening of cryptic pockets in drug targets?
2022 Scientific Article in Journal of the American Chemical Society J. Am. Chem. Soc. 144, 8536-8550 (2022)
Transient RNA interactions leave a covalent imprint on a viral capsid protein.
2022 Scientific Article in Journal of Applied Polymer Science J. Appl. Polym. Sci. 139:52189 (2022)
Acidic wood extractives accelerate the curing process of emulsion polymer isocyanate adhesives.
2022 Scientific Article in International Journal of Molecular Sciences Int. J. Mol. Sci. 23:1201 (2022)
More is not always better: Local models provide accurate predictions of spectral properties of porphyrins.
2022 Scientific Article in Cell Chemical Biology Cell Chem. Bio. 29, 774-784.e8 (2022)
Acriflavine, a clinically approved drug, inhibits SARS-CoV-2 and other betacoronaviruses.
2022 Scientific Article in Life Science Alliance Life Sci. All. 5:e202101252 (2022)
Structural basis of Nrd1-Nab3 heterodimerization.
2022 Editorial in Signal transduction and targeted therapy Signal Transduct. Target. Ther. 7:140 (2022)
Vaccination versus SARS-CoV-2 Omicron: Three vaccine doses win the battle.
2022 Scientific Article in Nucleic Acids Research Nucleic Acids Res. 50, 2350-2362 (2022)
Structural effects of m6A modification of the Xist A-repeat AUCG tetraloop and its recognition by YTHDC1.
2022 Scientific Article in Molecular Cell Mol. Cell 82, 555-569.e7 (2022)
NudC guides client transfer between the Hsp40/70 and Hsp90 chaperone systems.
2022 Scientific Article in Computational and Structural Biotechnology Journal Comp. Struc. Biotech. J. 20, 443-458 (2022)
Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death.
2022 Scientific Article in Journal of Neuroscience J. Neurosci. 42, 1557-1573 (2022)
Collagen VI regulates motor circuit plasticity and motor performance by cannabinoid modulation.
2022 Scientific Article in Spectrochimica acta, Part A Spectrochim. Acta A 267:120577 (2022)
Deep neural network model for highly accurate prediction of BODIPYs absorption.
2022 Scientific Article in Journal of Molecular Biology J. Mol. Biol. 434:167347 (2022)
Multifaceted N-degron recognition and ubiquitylation by GID/CTLH E3 ligases.
2022 Scientific Article in Nucleic Acids Research Nucleic Acids Res. 50, 490-511 (2022)
Structural basis of DNA methylation-dependent site selectivity of the Epstein-Barr virus lytic switch protein ZEBRA/Zta/BZLF1.
2022 Scientific Article in Circulation Research Circ. Res. 130, 67-79 (2022)
Locus-conserved circular RNA cZNF292 controls endothelial cell flow responses.
2022 Review in Chemical Reviews Chem. Rev. 122, 10019-10035 (2022)
Deuteration for high-resolution detection of protons in protein magic angle spinning (MAS) solid-state NMR.
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Bis-choline tetrathiomolybdate prevents copper-induced blood-brain barrier damage.
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Facile synthesis of a croconaine-based nanoformulation for optoacoustic imaging and photothermal therapy.
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MicroRNAs are minor constituents of extracellular vesicles that are rarely delivered to target cells.
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Novel trypanocidal inhibitors that block glycosome biogenesis by targeting PEX3–PEX19 interaction.
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Double strike approach for tumor attack: Engineering T cells using a CD40L:CD28 chimeric co-stimulatory switch protein for enhanced tumor targeting in adoptive cell therapy.
2021 Scientific Article in Nature Immunology Nat. Immunol. 22, 1563-1576 (2021)
Disrupting Roquin-1 interaction with Regnase-1 induces autoimmunity and enhances antitumor responses.
2021 Scientific Article in Molecular Informatics Mol. Inform., DOI: 10.1002/minf.202100151:e2100151 (2021)
Highly accurate filters to flag frequent hitters in alphascreen assays by suggesting their mechanism.
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Phosphorylation activates the yeast small heat shock protein Hsp26 by weakening domain contacts in the oligomer ensemble.
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Genetically encoded photo-switchable molecular sensors for optoacoustic and super-resolution imaging.
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A modular toolbox to generate complex polymeric ubiquitin architectures using orthogonal sortase enzymes.
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Computer-aided design and synthesis of a new class of PEX14 inhibitors: substituted 2,3,4,5-tetrahydrobenzo[F][1,4]oxazepines as potential new trypanocidal agents.
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PLK1-dependent phosphorylation restrains EBNA2 activity and lymphomagenesis in EBV-infected mice.
2021 Review in Chemical Research in Toxicology Chem. Res. Toxicol. 34, 171-175 (2021)
Introduction to special issue: Computational toxicology.
2021 Review in Chemical Reviews Chem. Rev. 122, 9395-9421 (2021)
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High-resolution analysis of the conformational transition of pro-apoptotic Bak at the lipid membrane.
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Interleukin-6 gene -174G>C promoter polymorphism reduces the risk of periodontitis in Brazilian populations: A meta-analysis.
2021 Scientific Article in Nature Communications Nat. Commun. 12:5208 (2021)
Defining the RBPome of primary T helper cells to elucidate higher-order Roquin-mediated mRNA regulation.
2021 Scientific Article in Crystals Crystals 11:975 (2021)
Transfer of a rational crystal contact engineering strategy between diverse alcohol dehydrogenases.
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Generation of novel long-acting GLP-1R agonists using DARPins as a scaffold.
2021 Scientific Article in Nature Communications Nat. Commun. 12:4910 (2021)
SPF45/RBM17-dependent, but not U2AF-dependent, splicing in a distinct subset of human short introns.
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A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity.
2021 Scientific Article in Journal of Enzyme Inhibition and Medicinal Chemistry J. Enzyme Inhib. Med. Chem. 36, 1267-1281 (2021)
Latency, thermal stability, and identification of an inhibitory compound of mirolysin, a secretory protease of the human periodontopathogen Tannerella forsythia.
2021 Scientific Article in Journal of Molecular Biology J. Mol. Biol. 433:167098 (2021)
NMR structural and biophysical analysis of the disease-linked inner mitochondrial membrane protein MPV17.
2021 Scientific Article in Bioorganic chemistry Bioorg. Chem. 114:105042 (2021)
Anti-MRSA drug discovery by ligand-based virtual screening and biological evaluation.
2021 Scientific Article in Crystals Crystals 11:588 (2021)
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Thymosin β4 protects against aortic aneurysm via endocytic regulation of growth factor signaling.
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CATMoS: Collaborative acute toxicity modeling suite.
2021 Scientific Article in EMBO Reports EMBO Rep. 22:e49568 (2021)
Interferon-induced degradation of the persistent hepatitis B virus cccDNA form depends on ISG20.
2021 Scientific Article in Nature Communications Nat. Commun. 12:2999 (2021)
Orphan GPR116 mediates the insulin sensitizing effects of the hepatokine FNDC4 in adipose tissue.
2021 Scientific Article in Photoacoustics Photoacoustics 22:100263 (2021)
Croconaine-based nanoparticles enable efficient optoacoustic imaging of murine brain tumors.
2021 Scientific Article in The Plant cell Plant Cell 33, 714-734 (2021)
UGT76B1, a promiscuous hub of small molecule-based immune signaling, glucosylates N-hydroxypipecolic acid, and balances plant immunity.
2021 Scientific Article in Frontiers in cell and developmental biology Front. Cell Dev. Biol. 9:651449 (2021)
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Deconstructing noncovalent kelch-like ECH-associated protein 1 (Keap1) inhibitors into fragments to reconstruct new potent compounds.
2021 Review in Frontiers in Genetics Front. Genet. 12:638217 (2021)
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Facile synthesis of a croconaine-based nanoformulation for optoacoustic imaging and photothermal therapy.
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FARS1-related disorders caused by bi-allelic mutations in cytosolic phenylalanyl-tRNA synthetase genes: Look beyond the lungs!
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Methylated HNRNPK acts on RPS19 to regulate ALOX15 synthesis in erythropoiesis.
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Structural elements in the flexible tail of the co-chaperone p23 coordinate client binding and progression of the Hsp90 chaperone cycle.
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Structure-activity relationship modeling and experimental validation of the imidazolium and pyridinium based ionic liquids as potential antibacterials of mdr Acinetobacter baumannii and Staphylococcus aureus.
2021 Scientific Article in iScience iScience 24:101940 (2021)
Proteolysis of Rab32 by Salmonella GtgE induces an inactive GTPase conformation.
2021 Scientific Article in Biochemical Society Transactions Biochem. Soc. Trans. 49, 131-144 (2021)
Solid-state NMR approaches to investigate large enzymes in complex with substrates and inhibitors.
2021 Scientific Article in EMBO Reports EMBO Rep. 22:e51009 (2021)
Succinylation of H3K122 destabilizes nucleosomes and enhances transcription.
2021 Scientific Article in Stem Cell Research Stem Cell Res. 50:102126 (2021)
Generation of a heterozygous C-peptide-mCherry reporter human iPSC line (HMGUi001-A-8).
2021 Scientific Article in ChemBioChem ChemBioChem, DOI: 10.1002/cbic.202000699 (2021)
The charged linker modulates the conformations and molecular interactions of Hsp90.
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Linkage-specific ubiquitin chain formation depends on a lysine hydrocarbon ruler.
2021 Scientific Article in ChemBioChem ChemBioChem 22, 139-146 (2021)
Probing the conformation states of neurotensin receptor 1 variants by NMR site-directed methyl labeling.
2021 Scientific Article in European Journal of Pharmacology Eur. J. Pharmacol. 890:173650 (2021)
Albumin-binding domain extends half-life of glucagon-like peptide-1.
2021 Scientific Article in Biomolecular NMR Assignments Biomol. NMR Assign. 15, 9-16 (2021)
Solid state NMR assignments of a human λ-III immunoglobulin light chain amyloid fibril.
2020 Scientific Article in Advanced materials Adv. Mater. 59, 5820-5830 (2020)
Structural insight into IAPP-derived amyloid inhibitors and their mechanism of action.
2020 Review in Journal of Cheminformatics J. Cheminformatics 12:74 (2020)
From Big Data to Artificial Intelligence: Chemoinformatics meets new challenges.
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Machine learning a model for RNA structure prediction.
2020 Scientific Article in Chemical Communications Chem. Commun. 56, 15454-15457 (2020)
Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.
2020 Scientific Article in Journal of Biological Chemistry, The J. Biol. Chem. 295, 18474-18484 (2020)
Seeded fibrils of the germline variant of human λ-III immunoglobulin light chain FOR005 have a similar core as patient fibrils with reduced stability.
2020 Scientific Article in Nature Communications Nat. Commun. 11:5575 (2020)
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis.
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Impact of magnetic field strength on resolution and sensitivity of proton resonances in biological solids.
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Active coacervate droplets as a model for membraneless organelles and protocells.
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Identification of phenothiazine derivatives as UHM-binding inhibitors of early spliceosome assembly.
2020 Scientific Article in Science Advances Sci. Adv. 6:eabc3786 (2020)
The dynamics of linear polyubiquitin.
2020 Scientific Article in Cell Communication and Signaling Cell Commun. Signal. 18:180 (2020)
The intrinsically disordered region of GCE protein adopts a more fixed structure by interacting with the LBD of the nuclear receptor FTZ-F1.
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Reduced mitochondrial resilience enables non-canonical induction of apoptosis after TNF receptor signaling in virus-infected hepatocytes.
2020 Scientific Article in Autophagy Autophagy 16, 2294-2296 (2020)
Autophagy unleashes noncanonical microRNA functions.
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γ-Secretase cleavage of the Alzheimer risk factorTREM2 is determined by its intrinsic structural dynamics.
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Observation of a transient reaction intermediate illuminates the mechanochemical cycle of the AAA-ATPase p97.
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Challenging a preconception: Optoacoustic spectrum differs from the absorption spectrum of proteins and dyes for molecular imaging.
2020 Editorial in Structure Structure 28, 730-732 (2020)
When less is more: Combining site-specific isotope labeling and NMR unravels structural details of huntingtin repeats.
2020 Scientific Article in Biophysical Journal Biophys. J. 119, 99-114 (2020)
Determining the stoichiometry of small protein oligomers using steady-state fluorescence anisotropy.
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Trnp1 organizes diverse nuclear membrane-less compartments in neural stem cells.
2020 Review in Annual review of virology Annu. Rev. Virol. 7, 263-288 (2020)
The hepatitis B virus envelope proteins: Molecular gymnastics throughout the viral life cycle.
2020 Antimicrobial Agents and Chemotherapy Antimicrob. Agents Chemother. 64:e01077-20 (2020)
Structure and molecular recognition mechanism of IMP-13 metallo-β-lactamase. (vol 64, e00123-20, 2020).
2020 Chemical Society reviews Chem. Soc. Rev. 49, 3716 (2020)
QSAR without borders (vol 10, pg 531, 2020).
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QSAR-derived affinity fingerprints (part 1): Fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.
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Conformational dynamics from ambiguous zinc coordination in the RanBP2-type zinc finger of RBM5.
2020 Review in Journal of Biomolecular NMR J. Biomol. NMR 74, 287–309 (2020)
Paramagnetic NMR in drug discovery.
2020 Scientific Article in Science Translational Medicine Sci. Transl. Med. 12:eaaz2294 (2020)
Noncanonical inhibition of caspase-3 by a nuclear microRNA confers endothelial protection by autophagy in atherosclerosis.
2020 Scientific Article in ChemBioChem ChemBioChem 21, 2495-2502 (2020)
Mapping of the binding interface of PET tracer molecules and Alzheimer Disease Aβ fibrils using MAS solid-state NMR spectroscopy.
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PINK1-dependent phosphorylation of Serine111 within the SF3 motif of Rab GTPases impairs effector interactions and LRRK2-mediated phosphorylation at Threonine72.
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The large family of PC4-like domains - similar folds and functions throughout all kingdoms of life.
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A real-time cell-binding assay reveals dynamic features of STxB-Gb3 cointernalization and STxB-mediated cargo delivery into cancer cells.
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The photocatalyzed thiol-ene reaction: A new tag to yield fast, selective and reversible paramagnetic tagging of proteins.
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Current approaches for integrating solution NMR spectroscopy and small-angle scattering to study the structure and dynamics of biomolecular complexes.
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An anti-inflammatory eicosanoid switch mediates the suppression of type-2 inflammation by helminth larval products.
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Conformational dynamics modulate the catalytic activity of the molecular chaperone Hsp90.
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Structure-activity relationship and cardiac safety of 2-aryl-2-(pyridin-2-yl) acetamides as a new class of broad-spectrum anticonvulsants derived from Disopyramide.
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Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
2020 Review in Chemical Society reviews Chem. Soc. Rev. 49, 3525-3564 (2020)
QSAR without borders.
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GEN: Highly efficient SMILES explorer using autodidactic generative examination networks.
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Detection and quantification of the anti-obesity drug celastrol in murine liver and brain.
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Crystal contact engineering enables efficient capture and purification of an oxidoreductase by technical crystallization.
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Conformational control of small GTPases by AMPylation.
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In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate Acinetobacter baumannii.
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Transformer-CNN: Swiss knife for QSAR modeling and interpretation.
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Ferritin-displayed GLP-1 with improved pharmacological activities and pharmacokinetics.
2020 Scientific Article in Computational and Structural Biotechnology Journal Comp. Struc. Biotech. J. 18, 603-611 (2020)
Introducing the CSP analyzer: A novel machine learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening.
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Structure and molecular recognition mechanism of IMP-13 metallo-β-lactamase.
2020 Scientific Article in Proceedings of the National Academy of Sciences of the United States of America Proc. Natl. Acad. Sci. U.S.A. 117, 7140-7149 (2020)
An autoinhibitory intramolecular interaction proof-reads RNA recognition by the essential splicing factor U2AF2.
2020 Editorial in Chemical Research in Toxicology Chem. Res. Toxicol. 33, 687-688 (2020)
Computational toxicology.
2020 Editorial in Journal of Chemical Information and Modeling J. Chem. Inf. Model. 60, 1069-1071 (2020)
Joint virtual special issue on computational toxicology.
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CoMPARA: Collaborative modeling project for androgen receptor activity.
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Quantifying the insertion of membrane proteins into lipid bilayer nanodiscs using a fusion protein strategy.
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Structural insight into IAPP-derived amyloid inhibitors and their mechanism of action.
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Structure-activity relationship in pyrazolo[4,3-c]pyridines, first inhibitors of PEX14-PEX5 Protein-Protein Interaction (PPI) with trypanocidal activity.
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Developing inhibitors of the p47phox-p22phox protein-protein interaction by fragment-based drug discovery.
2020 Review in Journal of Hazardous Materials J. Hazard. Mater. 384:121429 (2020)
A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids.
2020 Scientific Article in Journal of Computer-Aided Molecular Design J. Comput.-Aided Mol. Des. 34, 769–782 (2020)
Focused library generator: Case of Mdmx inhibitors.
2020 Scientific Article in Redox Biology Redox Biol. 28:101316 (2020)