cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.31423222.v1
title: Integrated phytochemical, antioxidant, and anti-inflammatory assessment of <i>Lagenaria siceraria</i> fruit extracts through <i>in silico</i> and <i>in vitro</i> exploration

description: <i>Lagenaria siceraria</i> is utilised for various therapeutic applications. This study evaluates phytochemicals in fruit extracts, assessing antioxidant and anti-inflammatory potentials. Different solvent polarities were employed for extract preparation, with methanol yielding the highest extractive value (39.03%). Antioxidant activities were assessed through DPPH and H<sub>2</sub>O<sub>2</sub> assays, yielding IC50 values of 10.07 μg/mL (methanol) and 9.34 μg/mL (aqueous-methanol) for DPPH. High-performance thin-layer chromatography revealed that solvent polarity influences extract composition, while force degradation highlighted the sensitivity of extracts to pH variations. The UHPLC-QTOF-MS/MS analysis identified key phytocompounds and selected markers for in silico studies, showing promising binding affinities towards COX-I and COX-II. Notably, γ-Linolenic acid shows potential for blood-brain barrier permeability, and Anacardic acid exhibits favourable gastrointestinal absorption. Phyto sphingosine and γ-Linolenic acid are regarded as safe based on their high LD50 values and lack of toxicity.
DOI: 10.13018/bmr31095
title: Solution NMR structure of designed peptide BH21 (TMIEDPEAGHFHTSSA)
DOI: 10.13018/bmr31096
title: Solution NMR structure of designed peptide PH1 (WHMWNTVPNAKQVIAA)
DOI: 10.13018/bmr31097
title: Solution NMR structure of a RiPP proteusin precursor protein
DOI: 10.13018/bmr31098
title: Solution structure of the zinc finger repeat domain of BCL11A (ZnF456)
DOI: 10.13018/bmr31099
title: FARFAR-NMR ensemble of HIV-1 TAR with apical loop capturing ground and excited conformational states
DOI: 10.13018/bmr31100
title: NMR structure of temporin L in solution
DOI: 10.13018/bmr31101
title: Solution NMR structure of designed peptide BH26 (RGVTVPHNGESKDYSV)
DOI: 10.13018/bmr31102
title: NMR structure of L5pG ([p23W, G24W]kalata B1)
DOI: 10.13018/bmr31103
title: Solution structure for a putative Type I site-specific deoxyribonuclease from Neisseria gonorrhoeae (NCCP11945). Seattle Structural Genomics Center for Infectious Disease target NegoA.19201.a
DOI: 10.13018/bmr31104
title: SARS-CoV-2 Envelope Protein Transmembrane Domain: Dimeric Structure Determined by Solid-State NMR
DOI: 10.13018/bmr31105
title: Solution structure of TET3/MLL4-PHD6
DOI: 10.13018/bmr31106
title: The FARFAR-MD-NMR ensemble of an HIV-1 TAR excited state
DOI: 10.13018/bmr31107
title: Solution NMR structure of KaiB variant from Thermosynechococcus elongatus vestitus (KaiBTV-4)
DOI: 10.13018/bmr31108
title: Solution structure of ACKR3-targeting nanobody VUN701
DOI: 10.13018/bmr31109
title: Solution NMR Structure of the lasso peptide chlorolassin
DOI: 10.13018/bmr31110
title: Solution NMR structure of the lasso peptide wygwalassin-A1
DOI: 10.13018/bmr31111
title: Chickpea (Cicer arientinum) nodule-specific cysteine-rich peptide NCR13: Solution NMR structure of the isomer with C4:C23, C15:C30, and C10:C28 disulfide bonds
DOI: 10.13018/bmr31112
title: Structure of the Carboxy terminus of Oleate Hydratase
DOI: 10.5281/zenodo.18787162
title: Confronting the incineration economy: costs and benefits of adopting advanced sorting and carbon capture for residual waste flows in Norway

description: This repository contains all supplementary information for the paper "Confronting the incineration economy: Costs and benefits of adopting advanced sorting and carbon capture for residual waste flows in Norway"

SI1 contains additional tables and figures documenting both input data to the model and expanded results of the LCA-LCC model.

SI2 excel spreadsheet contains all data used for constructing the LCA-LCC model, and data for visualization

Jupyter notebook contains the code for visualizing the results and producing the figures shown in the paper.
DOI: 10.13018/bmr31113
title: Carboxy terminus of Oleate Hydratase in phosphate buffer
DOI: 10.13018/bmr31114
title: Site-specific Aspartic Acid Dehydration and Isomerization in Streptococcal Protein GB1: Wild-type Protein
DOI: 10.13018/bmr31115
title: Site-specific Aspartic Acid Dehydration and Isomerization in Streptococcal Protein GB1: D-Asp40 Variant
DOI: 10.13018/bmr31116
title: Site-specific Aspartic Acid Dehydration and Isomerization in Streptococcal Protein GB1: D-isoAsp40 Variant
DOI: 10.13018/bmr31117
title: Site-specific Aspartic Acid Dehydration and Isomerization in Streptococcal Protein GB1: L-Aspartyl Succinimide 40-41 Variant
DOI: 10.13018/bmr31118
title: Site-specific Aspartic Acid Dehydration and Isomerization in Streptococcal Protein GB1: L-isoAsp40 Variant
DOI: 10.13018/bmr31119
title: Solution conformations of a 12-mer peptide bearing a natural N-hydrophobic triangle
DOI: 10.13018/bmr31120
title: Solution structure of toxin, U-RDTX-Pp19, from assassin bug Pristhesancus plagipennis
DOI: 10.13018/bmr31121
title: EmrE structure in the TPP-bound state (WT/E14Q heterodimer)
DOI: 10.6084/m9.figshare.31423226
title: Supplementary Material for: Integrated multi-omics profiling identifies an immunotherapy vulnerable and prognostic associated subtype in Cholangiocarcinoma

description: Introduction: Cholangiocarcinoma (CCA) is an aggressive malignancy with poor prognosis and limited treatment options. Molecular heterogeneity and the tumor immune microenvironment play crucial roles in CCA progression and therapeutic response, but comprehensive stratification remains insufficient for guiding treatment decisions. Methods: This study performed integrated multi-omics profiling as well as immunohistochemical validation on 424 CCA patients. Multi-dimensional data, including genomic, epigenomic, transcriptomic, and immune profiling, were analyzed to identify clinically relevant molecular subtypes. Results: Four distinct molecular subtypes of CCA were identified, each exhibiting unique clinical and immunological features: C1 (Proliferation): Driven by TP53/KRAS mutations and CpG island methylator phenotype (CIMP+) hypermethylation, showing Th17 cells infiltration and poor outcomes; C2 (Immune-Suppressed Macro_LYVE1, (ISM_LYVE1)): Stroma-rich with LYVE1⁺ macrophages and epithelial-mesenchymal transition (EMT) activation; C3 (Immune-Activated Macro_C1QC (IAM_C1QC)): Enriched in C1QC⁺ macrophages, CD8⁺ T-cells, and metabolic pathways, highly responsive to immune checkpoint blockade (75% Overall Response Rate (ORR)); C4 (Immune Exclusion, (IE)): FGFR2-altered and IDH1-mutant, with an immunologically-cold phenotype. Conclusion: We validated ATP2B1 as a novel prognostic biomarker and developed a 160-gene classifier for subtype prediction. The C3 subtype’s exceptional immune checkpoint blockade (ICB) response, independent of conventional biomarkers (PD-L1/microsatellite instability (MSI)/tumor mutational burden (TMB)), highlights the clinical utility of this classification system in guiding precision immunotherapy for CCA.
DOI: 10.6084/m9.figshare.31423226.v1
title: Supplementary Material for: Integrated multi-omics profiling identifies an immunotherapy vulnerable and prognostic associated subtype in Cholangiocarcinoma

description: Introduction: Cholangiocarcinoma (CCA) is an aggressive malignancy with poor prognosis and limited treatment options. Molecular heterogeneity and the tumor immune microenvironment play crucial roles in CCA progression and therapeutic response, but comprehensive stratification remains insufficient for guiding treatment decisions. Methods: This study performed integrated multi-omics profiling as well as immunohistochemical validation on 424 CCA patients. Multi-dimensional data, including genomic, epigenomic, transcriptomic, and immune profiling, were analyzed to identify clinically relevant molecular subtypes. Results: Four distinct molecular subtypes of CCA were identified, each exhibiting unique clinical and immunological features: C1 (Proliferation): Driven by TP53/KRAS mutations and CpG island methylator phenotype (CIMP+) hypermethylation, showing Th17 cells infiltration and poor outcomes; C2 (Immune-Suppressed Macro_LYVE1, (ISM_LYVE1)): Stroma-rich with LYVE1⁺ macrophages and epithelial-mesenchymal transition (EMT) activation; C3 (Immune-Activated Macro_C1QC (IAM_C1QC)): Enriched in C1QC⁺ macrophages, CD8⁺ T-cells, and metabolic pathways, highly responsive to immune checkpoint blockade (75% Overall Response Rate (ORR)); C4 (Immune Exclusion, (IE)): FGFR2-altered and IDH1-mutant, with an immunologically-cold phenotype. Conclusion: We validated ATP2B1 as a novel prognostic biomarker and developed a 160-gene classifier for subtype prediction. The C3 subtype’s exceptional immune checkpoint blockade (ICB) response, independent of conventional biomarkers (PD-L1/microsatellite instability (MSI)/tumor mutational burden (TMB)), highlights the clinical utility of this classification system in guiding precision immunotherapy for CCA.
DOI: 10.13018/bmr31122
title: Solution NMR structure of pro-IL-18
DOI: 10.13018/bmr31123
title: Solution structure of a 12-mer peptide bearing a bicyclic Asx motif mimic (BAMM) as a synthetic N-cap
DOI: 10.13018/bmr31124
title: NMR structure of the funnel-web spider toxin Hc3a
DOI: 10.6084/m9.figshare.31423229
title: Supplementary Material for: Speed of Voluntary Step Execution May Predict Survival Among Older Adults – An Explorative Study

description: Objective: With the growing population of older adults, predicting survival through clinical examinations has gained an increased interest. We aimed to evaluate the relationship between balance measures, such as postural sway and voluntary stepping performance and survival.
Methods: This study analyzed balance parameters, collected from previous studies conducted between 2005 and 2011, including postural sway, and Stabilogram Diffusion Analysis (SDA) in standing, and voluntary step execution. Cox proportional hazards regression analyses were performed to examine associations between balance parameters and mortality.
Results: Voluntary stepping performance, especially under dual-task (DT) condition, was associated with survival. Slower step initiation time was associated with higher mortality risk, with every 0.100 seconds increase, the survival hazard rate ratios decreased by 28%. Postural sway parameters, particularly increase in anterior-posterior sway velocity, demonstrated predictive ability but less effective than voluntary stepping test parameters. Among SDA measures, higher Critical Displacement, tended to show an association with lower survival in older adults.
Discussion: These findings align with prior research regarding physical performance indicators, such as gait speed, to survival. Voluntary stepping under DT conditions extends this understanding by capturing both physical and cognitive functions, offering a more integrated survival assessment.
Conclusions: Voluntary stepping performance, in DT conditions, may be a valuable predictor of survival in older adults. Incorporating DT based assessments into clinical evaluations could improve survival prediction and guide early interventions targeting cognitive-motor health. Future studies should explore the longitudinal impact of voluntary stepping on survival, assessing whether cognitive-motor training for balance rehabilitation can enhance survival rates.
DOI: 10.6084/m9.figshare.31423229.v1
title: Supplementary Material for: Speed of Voluntary Step Execution May Predict Survival Among Older Adults – An Explorative Study

description: Objective: With the growing population of older adults, predicting survival through clinical examinations has gained an increased interest. We aimed to evaluate the relationship between balance measures, such as postural sway and voluntary stepping performance and survival.
Methods: This study analyzed balance parameters, collected from previous studies conducted between 2005 and 2011, including postural sway, and Stabilogram Diffusion Analysis (SDA) in standing, and voluntary step execution. Cox proportional hazards regression analyses were performed to examine associations between balance parameters and mortality.
Results: Voluntary stepping performance, especially under dual-task (DT) condition, was associated with survival. Slower step initiation time was associated with higher mortality risk, with every 0.100 seconds increase, the survival hazard rate ratios decreased by 28%. Postural sway parameters, particularly increase in anterior-posterior sway velocity, demonstrated predictive ability but less effective than voluntary stepping test parameters. Among SDA measures, higher Critical Displacement, tended to show an association with lower survival in older adults.
Discussion: These findings align with prior research regarding physical performance indicators, such as gait speed, to survival. Voluntary stepping under DT conditions extends this understanding by capturing both physical and cognitive functions, offering a more integrated survival assessment.
Conclusions: Voluntary stepping performance, in DT conditions, may be a valuable predictor of survival in older adults. Incorporating DT based assessments into clinical evaluations could improve survival prediction and guide early interventions targeting cognitive-motor health. Future studies should explore the longitudinal impact of voluntary stepping on survival, assessing whether cognitive-motor training for balance rehabilitation can enhance survival rates.
DOI: 10.13018/bmr31125
title: EmrE structure in the proton-bound state (WT/L51I heterodimer)
DOI: 10.13018/bmr31126
title: TxVIIB,U-superfamily conotoxin
DOI: 10.13018/bmr31128
title: Structure of Asterias rubens peptide (KASH2)
DOI: 10.13018/bmr31129
title: Structure of Asterias rubens peptide KASH2-amide
DOI: 10.13018/bmr31130
title: Solution NMR structure of recifin A [Y6F]
DOI: 10.13018/bmr31134
title: Solution NMR structure of human DNMT1 N-terminal alpha-helical domain
DOI: 10.13018/bmr31136
title: Solution NMR structure of de novo designed protein F3 parent
DOI: 10.13018/bmr31137
title: Solution NMR Structure of de novo design protein 312 parent
DOI: 10.5281/zenodo.18481325
title: Thermographic data for manuscript Mus.4172-E-30 (SLUB)

description: This data set contains thermographic images for the visualisation of watermarks. An IRCAM Equus 327k with Watermark Imager software (Fraunhofer) version 8.416 (R2016b) was used.
DOI: 10.13018/bmr31138
title: HADDOCK models of human alphaM I-domain bound to the the N-terminal domain of the cytokine pleiotrophin
DOI: 10.5281/zenodo.18481324
title: Thermographic data for manuscript Mus.4172-E-30 (SLUB)

description: This data set contains thermographic images for the visualisation of watermarks. An IRCAM Equus 327k with Watermark Imager software (Fraunhofer) version 8.416 (R2016b) was used.
DOI: 10.13018/bmr31139
title: HADDOCK models of active human alphaM I-domain bound to the the C-terminal domain of the cytokine pleiotrophin
DOI: 10.13018/bmr31140
title: Tetrahymena thermophila MLP1 RRM domain
DOI: 10.13018/bmr31141
title: Wheat Germ Agglutinin (WGA) domain A
DOI: 10.13018/bmr31142
title: Wheat Germ Agglutinin (WGA) domain C
DOI: 10.13018/bmr31143
title: Wheat Germ Agglutinin (WGA) domain D
DOI: 10.13018/bmr31145
title: Graspetide pre-fuscimiditide A1C/T3C variant
DOI: 10.13018/bmr31146
title: Pembrolizumab CDR-H3 Loop Mimic
DOI: 10.13018/bmr31147
title: Pyroglutamaic acid position 1 synthetic analogue of RgIA
DOI: 10.13018/bmr31148
title: Lactam bridge synthetic analogue of RgIA
DOI: 10.13018/bmr31150
title: Chemical shifts of CD28 hinge (I114-P152) used in chimeric antigen receptor (CAR) T-cells
DOI: 10.13018/bmr31151
title: NMR solution structure of cell-permeant miniature protein ZF5.3
DOI: 10.13018/bmr31152
title: 4F-Trp labeled Oscillatoria Agardhii Agglutinin (OAA)
DOI: 10.13018/bmr31153
title: 4F-Trp labeled Oscillatoria Agardhii Agglutinin (OAA)
DOI: 10.13018/bmr31154
title: NMR solution structure of the 1:1 complex of a platinum(II) compound bound to Myc1234 G-quadruplex
DOI: 10.13018/bmr31155
title: Solution NMR structure of the human LETM1 F-EF-hand domain in the presence of calcium
DOI: 10.13018/bmr31156
title: Solution NMR structure of conofurin-Delta
DOI: 10.13018/bmr31157
title: Backbone Modification in the GA Module of Protein PAB: Wild-type Sequence
DOI: 10.13018/bmr31158
title: Backbone Modification in the GA Module of Protein PAB: beta3-residues at positions 20 and 24
DOI: 10.13018/bmr31159
title: Backbone Modification in the GA Module of Protein PAB: beta3-residues at positions 22 and 26
DOI: 10.13018/bmr31160
title: Backbone Modification in the GA Module of Protein PAB: beta3-residues at positions 23 and 26
DOI: 10.13018/bmr31161
title: Backbone Modification in the GA Module of Protein PAB: ACPC residues at positions 22 and 26
DOI: 10.13018/bmr31162
title: Backbone Modification in the GA Module of Protein PAB: ACPC residues at positions 5 and 13, beta3 residue at position 9
DOI: 10.13018/bmr31163
title: Backbone Modification in the GA Module of Protein PAB: ACPC residues at positions 5 and 39, beta3 residue at position 26
DOI: 10.13018/bmr31164
title: Solution structure of the hemoglobin receptor HbpA from Corynebacterium diphtheriae
DOI: 10.4121/4f1355a9-c4a8-45d1-9fd6-9012cb56ba8e
title: Data supporting the PhD thesis: Identification of Protein Post-Translational Modifications using Single-Molecule Fluorescence

description: This dataset contains the experimental data supporting the PhD thesis <em>Identification of Protein Post-Translational Modifications using Single-Molecule Fluorescence</em>. Chapter 1 of the thesis is a review article and does not contain primary experimental data. The dataset primarily supports the experimental work presented in Chapters 2–4 and selected exploratory experiments discussed in Chapter 5. The data consist mainly of raw single-molecule fluorescence video files acquired using custom-built total internal reflection fluorescence (TIRF) microscopy. In addition, gel electrophoresis and mass spectrometry validation data are included as image files. Single-molecule data were analyzed using publicly available software tools without custom-written analysis scripts. The dataset enables evaluation of fluorescence binding events, FRET efficiencies, and kinetic measurements underlying protein post-translational modification detection at the single-molecule level.
DOI: 10.4121/4f1355a9-c4a8-45d1-9fd6-9012cb56ba8e.v1
title: Data supporting the PhD thesis: Identification of Protein Post-Translational Modifications using Single-Molecule Fluorescence

description: This dataset contains the experimental data supporting the PhD thesis <em>Identification of Protein Post-Translational Modifications using Single-Molecule Fluorescence</em>. Chapter 1 of the thesis is a review article and does not contain primary experimental data. The dataset primarily supports the experimental work presented in Chapters 2–4 and selected exploratory experiments discussed in Chapter 5. The data consist mainly of raw single-molecule fluorescence video files acquired using custom-built total internal reflection fluorescence (TIRF) microscopy. In addition, gel electrophoresis and mass spectrometry validation data are included as image files. Single-molecule data were analyzed using publicly available software tools without custom-written analysis scripts. The dataset enables evaluation of fluorescence binding events, FRET efficiencies, and kinetic measurements underlying protein post-translational modification detection at the single-molecule level.
DOI: 10.13018/bmr31165
title: Structure of West Nile Virus 3'- stem-loop_50NTS
DOI: 10.13018/bmr31167
title: Structure of the human CD33 transmembrane domain
DOI: 10.13018/bmr31168
title: NMR solution structure of Paws Derived Peptide-25 (PDP-25)
DOI: 10.13018/bmr31169
title: Solution structure of the scorpion toxin omega-Buthitoxin-Hf1a
DOI: 10.13018/bmr31170
title: Solution NMR structure of halichondamide A, a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki
DOI: 10.13018/bmr31171
title: Structure of West Nile Virus 3'- stem-loop_68NTS
DOI: 10.13018/bmr31172
title: NMR Solution Structure of Excelsatoxin A in DPC micelles
DOI: 10.13018/bmr31173
title: NMR structure of TLP-1 in solution
DOI: 10.13018/bmr31174
title: NMR structure of TLP-2 in solution
DOI: 10.5281/zenodo.18787201
title: Confronting the incineration economy: costs and benefits of adopting advanced sorting and carbon capture for residual waste flows in Norway

description: This repository contains all supplementary information for the paper "Confronting the incineration economy: Costs and benefits of adopting advanced sorting and carbon capture for residual waste flows in Norway"

SI1 contains additional tables and figures documenting both input data to the model and expanded results of the LCA-LCC model.

SI2 excel spreadsheet contains all data used for constructing the LCA-LCC model, and data for visualization

Jupyter notebook contains the code for visualizing the results and producing the figures shown in the paper.
DOI: 10.13018/bmr31175
title: NMR structure of TLP-3 in solution
DOI: 10.5281/zenodo.18198940
title: Confronting the incineration economy: costs and benefits of adopting advanced sorting and carbon capture for residual waste flows in Norway

description: This repository contains all supplementary information for the paper "Confronting the incineration economy: Costs and benefits of adopting advanced sorting and carbon capture for residual waste flows in Norway"

SI1 contains additional tables and figures documenting both input data to the model and expanded results of the LCA-LCC model.

SI2 excel spreadsheet contains all data used for constructing the LCA-LCC model, and data for visualization

Jupyter notebook contains the code for visualizing the results and producing the figures shown in the paper.
DOI: 10.13018/bmr31176
title: Major Conformation of the Internal Loop 5'GGAGUC/3'CUGAGG
DOI: 10.5281/zenodo.18481227
title: Thermographic data for manuscript Mus.4172-E-28 (SLUB)

description: This data set contains thermographic images for the visualisation of watermarks. An IRCAM Equus 327k with Watermark Imager software (Fraunhofer) version 8.416 (R2016b) was used.
DOI: 10.5281/zenodo.18481228
title: Thermographic data for manuscript Mus.4172-E-28 (SLUB)

description: This data set contains thermographic images for the visualisation of watermarks. An IRCAM Equus 327k with Watermark Imager software (Fraunhofer) version 8.416 (R2016b) was used.
DOI: 10.13018/bmr31177
title: Covalent Complex Between Parkin Catalytic (Rcat) Domain and Ubiquitin
DOI: 10.13018/bmr31178
title: NMR structure of the S. pombe Slr1 La motif RNA binding domain
DOI: 10.13018/bmr31180
title: Solution NMR structure of the fungal loosenin PcaLOO12 from Phanerochaete carnosa
DOI: 10.13018/bmr31181
title: Lanthanide Binding Tag complex LBT3-NH2:La3+
DOI: 10.13018/bmr31182
title: Solution NMR structure of calcium-bound I89, a dynamic engineered protein
DOI: 10.13018/bmr31183
title: Solution NMR structure of apo I89, a dynamic engineered calcium-binding protein (state 2)
DOI: 10.13018/bmr31184
title: Solution NMR structure of S89, a dynamic engineered calcium-binding protein
DOI: 10.13018/bmr31185
title: Solution NMR structure of a single-state de novo alternative conformation (design 6306) of the N-terminal domain of chicken troponin C (E41A mutant)
DOI: 10.13018/bmr31186
title: Solution NMR structure of apo I89, a dynamic engineered calcium-binding protein (state 1)
DOI: 10.13018/bmr31187
title: Solution NMR structure of the RiPP proteusin DprE2 from Desulfotomaculum sp.
DOI: 10.13018/bmr31188
title: Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1
DOI: 10.13018/bmr31189
title: Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1
DOI: 10.13018/bmr31190
title: Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1