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}DaRUS2026 · dataset · unknown
Additional Data related to Dorscht and Schnee et al.: Bending into action: C-terminal helix bending and recognition of an extended substrate sequence controls SMYD1 activityThis data collection contains additional data related to Dorscht and Schnee et al.: Bending into action: C-terminal helix bending and recognition of an extended substrate sequence controls SMYD1 activity. This includes: Modelled structures of SMYD1 bound to different peptides Source data of the results of the MD analysis MD simulations codes and analysis scripts Movies of MD simulations
IISH Dataverse2026 · dataset · unknown
Competing Pathways in Heme Catalysed Oxidations with Porphyrin-Centered ReactivityRaw data for the manuscript entitled “Competing Pathways in Heme Catalysed Oxidations with Porphyrin-Centered Reactivity” is organized into three folders: "Results Catalytic Trials", "Spectroscopic Data", and "Synthesis". Within these folders, data is organized by the Figure, Table (and entry), or Section number of the manuscript and SI. When appropriate, a scan of the relevant lab journal page or
REDU - Unicamp Institutional Research Data Repository2026 · dataset · unknown
Dataset for modification and development of thermoplastic whey protein isolate using surfactants: preliminary screening and interaction parameters for whey protein isolate modification based on Hofmeister seriesThe dataset contains experimental data related to the modification and characterization of whey protein isolate (WPI) with surfactants for the production of thermoplastic whey protein isolate (WPIT). The dataset includes viscosity measurements of WPI formulations containing sodium dodecyl sulfate (SDS), cetylpyridinium chloride (CPC), and benzalkonium chloride (BC) before thermal denaturation; dyn
DaRUS2026 · Crystal structure · unknown
Data for: "A Toolkit for Phase Identification and Reproducible Synthesis for Fe-Terephthalate Metal-Organic Frameworks: MIL-88B, MIL-101, MIL-53, and MIL-68"The dataset reported here contains all primary measurement files and processed data associated with the manuscript “A Toolkit for Phase Identification and Reproducible Synthesis for Fe-Terephthalate Metal-Organic Frameworks: MIL-88B, MIL-101, MIL-53, and MIL-68” from the Krause group. The data are structured according to the figures, tables, and Supporting Information of the manuscript and include
DaRUS2026 · dataset · unknown
Replication data for: Internal conversion in functionalized poly-chlorinated trityl radicals can be tuned by a characteristic high-frequency modeThis dataset contains all relevant computational output for parametrizing the internal conversion rate constants of the doublet emitters and triplet diradicals. Computational output is relevant either to the relaxed or vertical gradient model (see the corresponding article) and is provided in form of two ZIP archives: (i) relaxed-gradient_model.zip, (ii) vertical-gradient_model.zip. We note that t
DaRUS2026 · dataset · unknown
Replication Data for: Properties and acidity of Gallium ZSM-5 zeolites synthesized by Galliation, Impregnation, or direct synthesisOriginal data (Catalytic measurements, Characterization) of the journal article mentioned under related publications from the Dyballa group can be found here. See !File Documentation.txt for a mapping between the figures of the publication and the files in the dataset.
Borealis2026 · Crystal structure · unknown
Disentangling Modulator and Fluoride Chemistry in RE-MOF formation via multinuclear NMR spectroscopy: A Mechanism-Guided Synthetic RedesignPrincipal Investigator Information Name: Dr. Michael Katz Address: Core Science Facility, 45 Arctic Avenue, St. John's, NL, Canada, A1C 5S7 Institution: Memorial University of Newfoundland Email: mkatz@mun.ca Author Information Name: Rodney Blanchard Address: Core Science Facility, 45 Arctic Avenue, St. John's, NL, Canada, A1C 5S7 Insitution: Memorial University of Newfoundland Email: rjblanchard@
TUDOdata2026 · dataset · unknown
Replication Data for: Light Martini water accelerates sampling in coarse-grained molecular dynamics simulationsProject Description Molecular dynamics (MD) simulations of slow biomolecular processes, such as exploration of the conformational ensembles of intrinsically disordered proteins (IDPs), are computationally demanding. Although coarse-grained (CG) models can substantially speed up the simulations compared to all-atom MD, the sampling challenge can still be significant for large systems and long time
FDM-DOI-Vergabe2026 · dataset · unknown
Absence of 8-HDF and MTHF Antenna Chromophore Binding in ErCRY4a Suggests a Possible Flavin-Only Cofactor State: Insights from Biochemical and Computational AnalysesThis dataset contains all data generated and analyzed in the present study and used to produce the figures and tables in the manuscript. It includes raw and processed isothermal titration calorimetry data, absorption spectra, computational analysis outputs, and all scripts or input files necessary to reproduce the analyses.
FDM-DOI-Vergabe2026 · dataset · unknown
Computational data for: "Absence of 8-HDF and MTHF Antenna Chromophore Binding in ErCRY4a Suggests a Possible Flavin-Only Cofactor State: Insights from Biochemical and Computational Analyses"...
REDU - Unicamp Institutional Research Data Repository2026 · dataset · unknown
Data used for exploring the effect of applied potential on surface strain of single Pt nanoparticles during glycerol electroxidationBCDI data set during obtained during glycerol electrocatalysis. The data was obtained at ID01 beamline, in ESRF synchrotron light source. The dataset contains the strain distribution around the catalyst surface, in function of applied potential, for single Pt nanoparticles used as electrocatalysis during the reaction. The data was collected concomitant with the electrochemical operation. More info
Borealis2026 · dataset · unknown
Replication Data for: Combustion Characteristics and Emission Factors of Trace Gases and Particulate Matter from Biomass Relevant to Canadian Wildfires: Overview of the 2024 BBCan CampaignThis dataset contains the experimental data and analysis codes for the study “Combustion Characteristics and Emission Factors of Trace Gases and Particulate Matter from Biomass Relevant to Canadian Wildfires: Overview of the 2024 BBCan Campaign”. It includes the raw and processed numerical data used to generate all figures in the main manuscript and Supplementary Information. Methods Overview: Bio
REDU - Unicamp Institutional Research Data Repository2026 · dataset · unknown
Electronic descriptors, molecular structures, and SISSO workflow for anthraquinone mutagenicity analysisThis dataset contains curated experimental mutagenicity classifications for 30 anthraquinones, standardized molecular structures in SDF format, computational results obtained from semiempirical electronic-structure calculations, and local electronic descriptors generated for the systematic analysis of molecular regions. It also includes Python scripts used for molecular preprocessing, region gener
DaRUS2026 · dataset · unknown
Data for: 'Modifier-Free Pd/Acetylene Black and Pd/Activated Carbon Catalysts Prepared via Impregnation and Microemulsion Methods as Alternatives to the Lindlar Catalyst'Experimental data and orignal files for the above publication. Our kinetic data are obtained by the kinetic graphs related to the Parr reactor’s software, referring to the pressure drop vs. time. Other data are obtained by characterization techniques with special analytic equipment.
ARP Research Data Repository2026 · dataset · unknown
Analytical Dataset of 6th-century AD Garnets in the Carpathian Basin (Hungary)This dataset contains analytical research data supporting the study “Global Trade Networks and Regional Supply Choices: Multi-Method Provenance Analysis of 6th-century AD Garnets in the Carpathian Basin (Hungary).” The associated study investigates the provenance of archaeological garnet inlays from sixth-century AD contexts in the Carpathian Basin using a multi-method analytical approach. The pre
TUDOdata2026 · dataset · unknown
Raw Data for "A Germanium μ-Oxo Chloro Dimer En Route to a Heavier Phosgene and 1,3-Cyclodigermoxane Dications"PROJECT DESCRIPTION: We report the synthesis and isolation of a germanium(IV) μ-oxo chloro dimer (2) supported by an iminophosphinoyl-tethered ylide ligand, which serves as a versatile platform for the generation of unprecedented Ge=O-containing species. Treatment of 2 with H2O·B(C6F5)3 affords a Lewis acid-base stabilized germaphosgene (3), representing the first heavier analogue of carbonyl dich
TUDOdata2026 · dataset · unknown
Replication Data for: Perfluorinated alkyl groups induce unexpected hydrophobic hydration structureWe probe structure, thermodynamics and collective vibration modes in aqueous solutions of ethanol (EtOH) or 2,2,2-trifluoroethanol (TFE) by using Terahertz (THz) spectroscopy and molecular dynamics simulations. The results indicate that perfluorinated groups are solvated differently from their alkylated mimics and highlight the connection between the structure and dynamics of solvation shells to s
DaRUS2026 · Crystal structure · unknown
Data for: Linker-Cluster Cooperativity in Confinement of Proline-Functionalized Zr-Based Metal-Organic Frameworks and its Effect on the Organocatalytic Aldol ReactionAll primary data files for the journal paper are available here. The data is organized by characterization technique, and the measured materials are identified in the file names according to the nomenclature used in the paper. These data can be used to replicate the experiments, evaluate and compare the materials’ properties with others, and investigate their structures.
TUDOdata2026 · dataset · unknown
Supplementary Replication Data for: Perfluorinated alkyl groups induce unexpected hydrophobic hydration structureThis is a pure metadata publication. The data, containing the Wannier center analyses referenced in https://doi.org/10.17877/RESOLV-2025-MI644MUC, is stored in Coscine until 2036-03-31. It will be provided upon request made through this dataset or directly to the point of contact. Dataset Description: The full dataset documentation is found in the Readme file of the main replication dataset: https
DaRUS2026 · dataset · unknown
Data for: Simulating large-scale biotech bubble columns: Challenges and insights from the parcel approachThe DaRUS repository entails the simulation data for the publication "Simulating large-scale biotech bubble columns: Challenges and insights from the parcel approach" The growing industrial demand for economically attractive large-scale bioprocesses has increased the need for reliable and computationally feasible modelling approaches. Gas fermentation plays a particular role as the targeted commod
Borealis2026 · dataset · unknown
Supplemental Data for: Diversity of non-protein amino acids across plants is driven by growth conditions and life strategies than phylogenetic relatedness.Non-protein amino acids (npAAs) are metabolites characterized by a common NHx-R-COOH formula that play significant roles in signaling, nitrogen storage, metabolism and ecosystem interactions. Plants are estimated to produce hundreds of npAAs, however exact diversity, distribution and prevalence remains unknown. Using liquid-chromatography tandem mass spectrometry (UHPLC-MS/MS) based untargeted met
DaRUS2026 · dataset · unknown
Data for: Ensuring Good Transferability from Pilot- to Large-Scale Optimized Biotech Bubble Column DesignsThe DaRUS repository entails the simulation data for the publication: "Ensuring Good Transferability from Pilot- to Large-Scale Optimized Biotech Bubble Column Designs" Scaling biotechnology processes such as gas fermentation remains resource- and time-intensive, both experimentally and in modelling. To improve the efficiency of reactor-geometry optimization, we evaluated the transferability of fi
REDU - Unicamp Institutional Research Data Repository2026 · dataset · unknown
Estudo de impacto no metabolismo da Xanthomonas citri subsp. citri causado por nanopartículas de prata biofuncionalizadas com hesperetina ou hesperidina usando ressonância magnética nuclearEste conjunto de dados apresenta as alterações metabólicas observadas na bactéria Xanthomonas citri subsp. citri quando submetida à ação de nanopartículas de prata (AgNPs) biogênicas recobertas com hesperetina ou hesperidina. As análises incluem espectroscopia UV-Vis para determinação da Concentração Inibitória Mínima (MIC) e espectroscopia de Ressonância Magnética Nuclear (RMN) de 1H das fases aq
TUDOdata2026 · dataset · unknown
Supporting Data for: Insights into the Degradation Mechanism of Aqueous LiMn2O4-Cathode Interfaces by Computational Vibrational SpectroscopyProject Description: LiMn2O4 (LMO) is a versatile and earth-abundant Li intercalation compound of high interest for sustainable energy storage and conversion. Yet, its broader adoption as cathode in Li-ion batteries or as water-splitting electrocatalyst is hindered by severe degradation reactions at the solid--electrolyte interface. This instability is rooted in its mixed-valence Mn(3+)/Mn(4+) ele
TUDOdata2026 · dataset · unknown
Raw Data for: "A tetracationic halogen bonding foldamer"PROJECT DESCRIPTION: A tetradentate cationic halogen bonding foldamer is reported, together with a triscationic analogue. The four-fold iodotriazolium-based system has been prepared from a bis(iodoalkyne) with two equivalents of aromatic azides, complementing existing pathways. The anion binding of the halogen bond donors has been evaluated in a halide abstraction benchmark reaction. DATASET DESCR