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204 results for “molecular network”
Liquid Chromatography - Tandem Mass Spectrometry (LC-MS/MS) and Gas Chromatography - Mass Spectrometry (GC-MS) Reference Libraries from Global Natural Products Social Molecular Networking (GNPS) and National Institute of Standards and Technology (NIST) WebBook Processed for Spectral Library Matching
<div>In order to obtain a high-quality LC-MS/MS reference database for spectral library matching, we selected 22 high-quality GNPS tandem mass spectrometry databases generated under the positive ion mode. Further preprocessing similar to Huber et al involving mass-to-charge (m/z) and intensity filtering yields the database found in the file LCMS_GNPS_reference_library.csv which contains 14,705 electrospray ionization (ESI) mass spectra, each of which corresponds to a unique compound. The NIST WebBook database was used to construct GC-MS database contained in the file GCMS_NIST_WebBook.csv. This database contains 23,721 electron ionization (EI) mass spectra, each of which corresponds to a unique non-hyphenated Chemical Abstract Service (CAS) Registry Number.</div> <div> </div> <div>Both LC-MS/MS and GC-MS databases are organized into three columns: one for the identifier, one for the m/z values, and one for the intensity values. For example, if spectrum A has 20 ion fragments, then there will be 20 rows corresponding to spectrum A in the corresponding database with the identifier A repeated 20 times with the corresponding m/z and intensity values.</div>
Data for: Temperature-controlled Molecular Bonding Hysteresis: Interphase Dynamics of a Nanoparticle-modified Polymer Network
<p>The data is supplementary to the publication "Temperature-controlled Molecular Bonding Hysteresis: Interphase Dynamics of a Nanoparticle-modified Polymer Network", DOI: <a title="DOI URL" href="https://doi.org/10.1021/acs.jpclett.4c00406">10.1021/acs.jpclett.4c00406</a></p> <p>Key words: Thermal volume expansion, Interphase dynamics, Temperature-modulated optical refractometry, Nanoparticles, Optical Remanence, Hysteresis, Refractive index</p> <p>The data sets contain measured and processed data on the interphase dynamics of a nanoparticle modified epoxy resin collected via Temperature-modulated optical refractometry (TMOR).</p> <p>Material details:</p> <ul> <li>Cycloaliphatic epoxy resin + Anhydride curing agent + 1-methylimidazole</li> <li>Core-shell rubber nanoparticles, 100 nm, dispersed in a cycloaliphatic epoxy carrier resin</li> </ul> <p>Funding received from:</p> <ul> <li>German Research Foundation (DFG), project number: 521902629.</li> </ul>
Machine learning and multi-layer molecular network-assisted screening uncovers unknown compounds in the fentanyl family
<p>These LC-HRMS data was collected in study of Fentanyl-Hunte. All source codes along with a user manual are available for scientific research purposes at https://github.com/FangLabNTU/Fentanyl-Hunter.</p>
Divergent molecular networks program functionally distinct CD8+ skin-resident memory T cells
<p>Skin-resident CD8+ T cells comprise distinct IFN-γ- (TRM1) and IL-17-producing (TRM17) subsets that differentially contribute to immune responses. However, whether these populations employ common mechanisms to establish tissue residence is unknown. Here, we show that TRM1 and TRM17 cells navigate divergent trajectories to acquire tissue residency in skin. While TRM1 cells depend on a T-bet-Hobit-IL-15 axis, TRM17 cells develop independently of these factors. Instead, c-Maf commands a tissue-resident program in TRM17 cells parallel to that induced by Hobit in TRM1 cells, with an ICOS-c-Maf-IL-7 axis pivotal to TRM17 cell commitment. Accordingly, targeting this pathway enables ablation of skin TRM17 cells without compromising their TRM1 counterparts. Thus, skin-resident T cells rely on distinct molecular circuitries, which can be exploited to strategically modulate local immunity.</p>
Dataset from the paper entitled "Complex structure of molten FLiBe (2 LiF – BeF2) examined by experimental neutron scattering, X-ray scattering, and deep neural network-based molecular dynamics"
<p>Dataset from the paper entitled "Complex structure of molten FLiBe (2 LiF – BeF2) examined by experimental neutron scattering, X-ray scattering, and deep neural network-based molecular dynamics". These data include experimental total scattering measurements and molecular dynamics simulations on the molten structure of FLiBe. </p>
Joint representation of molecular networks from multiple species improves gene classification - Data
<p>This is the data the accompanies the manuscript <em>Joint representation of molecular networks from multiple species improves gene classification</em></p> <p>Below is the license agreement for each of the publicly available datasets </p> <ul> <li><a href="https://wiki.thebiogrid.org/doku.php/terms_and_conditions">BioGRID</a></li> <li><a href="http://geneontology.org/docs/go-citation-policy/">GO</a></li> <li><a href="https://www.disgenet.org/legal">DisGeNet</a></li> <li><a href="https://monarchinitiative.org/about/licensing">Monarch</a></li> <li><a href="http://eggnog-mapper.embl.de">eggNOG</a></li> </ul> <p>No license agreement was available on <a href="http://imp.princeton.edu">IMP web site</a>, however we have obtained permission from the owner of the material to redistribute the network.</p>
Fig. 2. Haplotype network calculated from the E in Molecular assessment of commercial and laboratory stocks of Eisenia spp. (Oligochaeta: Lumbricidae) from South Africa
Fig. 2. Haplotype network calculated from the E. andrei COI haplotypes found in the South African earthworm groups investigated. The size of the circles is proportional to the number of earthworms sharing the same haplotype. The numbers on the branches indicate the positions of mutations on the COI sequences, mv1 represents a median vector (intermediate haplotypes, not found in this study).
Fig. 3. Genealogical network for the combined 16S in Introduction Of An Indochinese Freshwater Crab Sayamia Germaini (Crustacea: Brachyura: Gecarcinucidae) To Taiwan: Morphological And Molecular Evidence
Fig. 3. Genealogical network for the combined 16S rRNA and COI haplotypes observed within the clades of Sayamia germaini (collected from Taiwan, Vietnam and Cambodia) and S. sexpunctata (Malaysia). The ancestral haplotype, or root of the network, is indicated by a square. Unlabelled nodes indicate inferred haplotypes not found in the sampled populations
Figure 5. Unrooted haplotype network. Each circle represents a in Distribution and molecular differentiation of Culex pipiens complex species in the Middle and Eastern Black Sea Regions of Turkey
Figure 5. Unrooted haplotype network. Each circle represents a haplotype, and the lines above each link indicate one mutation. Small black dots indicate intermediate, missing, or unsampled haplotypes.
Consensus molecular environment of schizophrenia risk genes in co-expression networks shifting across age and brain regions
<p>This is the online data repository accompanying the following manuscript:<br><strong>Consensus molecular environment of schizophrenia risk genes in coexpression networks shifting across age and brain regions</strong></p> <p><em>Giulio Pergola<sup>1,2,3,*</sup>, Madhur Parihar<sup>1</sup>, Leonardo Sportelli<sup>1,2</sup>, Rahul Bharadwaj<sup>1</sup>, Christopher Borcuk<sup>2</sup>, Eugenia Radulescu<sup>1</sup>, Loredana Bellantuono<sup>2,5</sup>, Giuseppe Blasi<sup>2,4</sup>, Qiang Chen<sup>1</sup>, Joel E. Kleinman<sup>1,3</sup>, Yanhong Wang<sup>1</sup>, Srinidhi Rao Sripathy<sup>1</sup>, Brady J. Maher<sup>1,3,7</sup>, Alfonso Monaco<sup>5,9</sup>, Fabiana Rossi<sup>1,2</sup>, Joo Heon Shin<sup>1</sup>, Thomas M. Hyde<sup>1,3,6</sup>, Alessandro Bertolino<sup>2,4,*</sup>, Daniel R. Weinberger<sup>1,7,8,*</sup></em></p> <p> </p> <p><strong>Affiliations:</strong></p> <p><em>1)Lieber Institute for Brain Development, Johns Hopkins Medical Campus, Baltimore, MD (USA)<br>2)Group of Psychiatric Neuroscience, Department of Translational Biomedicine and Neuroscience, University of Bari Aldo Moro, Bari, Italy<br>3)Department of Psychiatry and Behavioral Sciences, Johns Hopkins University School of Medicine, Baltimore, Maryland<br>4)Azienda Ospedaliero-Universitaria Consorziale Policlinico, Bari, Italy<br>5)Istituto Nazionale di Fisica Nucleare (INFN), Bari, Italy<br>6)Department of Neurology, Johns Hopkins University School of Medicine, Baltimore, Maryland<br>7)Department of Neuroscience, Johns Hopkins University School of Medicine, Baltimore, Maryland<br>8)Department of Genetic Medicine, Johns Hopkins University School of Medicine, Baltimore, Maryland<br>9)Dipartimento Interateneo di fisica, Università degli Studi di Bari Aldo Moro, Bari, Italy</em></p> <p> </p> <p><strong>Abstract:</strong></p> <p><em>Schizophrenia is a neurodevelopmental brain disorder whose genetic risk is associated with shifting clinical phenomena across the life span. We investigated the convergence of putative schizophrenia risk genes in brain coexpression networks in postmortem human prefrontal cortex (DLPFC), hippocampus, caudate nucleus, and dentate gyrus granule cells, parsed by specific age periods (total N = 833). The results support an early prefrontal involvement in the biology underlying schizophrenia and reveal a dynamic interplay of regions in which age parsing explains more variance in schizophrenia risk compared to lumping all age periods together. Across multiple data sources and publications, we identify 28 genes that are the most consistently found partners in modules enriched for schizophrenia risk genes in DLPFC; twenty-three are previously unidentified associations with schizophrenia. In iPSC-derived neurons, the relationship of these genes with schizophrenia risk genes is maintained. The genetic architecture of schizophrenia is embedded in shifting coexpression patterns across brain regions and time, potentially underwriting its shifting clinical presentation.</em></p> <p> </p> <p><strong>Citation:</strong> <em>Giulio Pergola et al. ,Consensus molecular environment of schizophrenia risk genes in coexpression networks shifting across age and brain regions.Sci. Adv.9, eade2812(2023).DOI:10.1126/sciadv.ade2812</em></p> <p> </p> <p><strong>Data Files:<br>DLPFC hit.genes_kb_200__online.version.zip: </strong><br>Interactive Sankey plot for age-parsed DLPFC networks with SCZ genes (200 kbp list) only. For Sankey plots, hover mouse over the links to see the list of genes. Also supports zoom, drag and selection.<br><strong>DLPFC hit.genes_kb_200__paper.version.zip:</strong><br>Interactive Sankey plot for age-parsed DLPFC networks with SCZ genes (200 kbp list) only. For paper version of the figure, smaller modules are merged into a macro-module (lightgrey color)<br><strong>DLPFC all.genes_kb_200__online.version.zip:</strong><br>Interactive Sankey plot for age-parsed DLPFC networks with all genes<br><strong>DLPFC all.genes_kb_200__paper.version.zip:</strong><br>Interactive Sankey plot for age-parsed DLPFC networks with all genes. For paper version of the figure, smaller modules are merged into a macro-module (lightgrey color)<br><strong>HP hit.genes_kb_200__online.version.zip:</strong><br>Interactive Sankey plot for age-parsed Hippocampus networks with SCZ genes (200 kbp list) only<br><strong>HP hit.genes_kb_200__paper.version.zip:</strong><br>Interactive Sankey plot for age-parsed Hippocampus networks with SCZ genes (200 kbp list) only. For paper version of the figure, smaller modules are merged into a macro-module (lightgrey color)<br><strong>HP all.genes_kb_200__online.version.zip:</strong><br>Interactive Sankey plot for age-parsed Hippocampus networks with all genes<br><strong>HP all.genes_kb_200__paper.version.zip:</strong><br>Interactive Sankey plot for age-parsed Hippocampus networks with all genes. For paper version of the figure, smaller modules are merged into a macro-module (lightgrey color)<br><strong>Modulewise SCZ enrichment(1.0).xlsx:</strong><br>Excel file contains module level SCZ enrichment results for all networks<br><strong>wide_form_test_slidingwindow_NC_SchizoNew(v1.4)_final.xlsx:</strong><br>Excel file contains WGCNA output for sliding window networks<br><strong>wide_form_WGCNA(v3.7.1)_final.xlsx:</strong><br>Excel file contains WGCNA output for our generated networks and from previously published networks<br><strong>libdnetworks(NC).preprocessed.exp.RData: </strong><br>Preprocessed ranknormalised expression assay for age-parsed/nonparsed NC networks (DLPFC, HP, CAUDATE, DENTATE). For fixed window and sliding window study.<br><strong>libdnetworks(SCZ).preprocessed.exp.RData: </strong><br>Preprocessed ranknormalised expression assay for nonparsed SCZ networks (DLPFC, HP, CAUDATE, DENTATE). For the sliding window study.<br><strong>sample_matched_HP_DG_qsva(NC).preprocessed.exp.RData:</strong><br>Preprocessed ranknormalised expression assay for the sample-matched HP-DG. QSVA removed pipeline. For Cell population enrichment study.<br><strong>sample_matched_HP_DG_noqsva(NC).preprocessed.exp.RData:</strong><br>Preprocessed ranknormalised expression assay for the sample-matched HP-DG. No QSVA removed pipeline. For Cell population enrichment study.<br><strong>stemcell.preprocessed.exp.RData:</strong><br>Preprocessed ranknormalised expression assay for the iPSC network. For replication in human iPSC data study. Neuronal samples averaged for each “RealGenome”.<br><strong>SCZ.ref.list.sciadv.ade2812.rds</strong>: List of All Biotypes/ Protein Coding Schizophrenia reference genelist for following bins: PGC3, 0 kbp, 20 kbp, 50 kbp, 100 kbp, 150 kbp, 200 kbp, 250 kbp, 500 kbp.</p> <p> </p> <p>Accompanying code can be found at: <a href="https://github.com/LieberInstitute/Brain_WGCNA">https://github.com/LieberInstitute/Brain_WGCNA</a><br>Data from this repository is also available at: <a href="https://nets.libd.org/age_wgcna/">https://nets.libd.org/age_wgcna/</a></p> <p> </p> <p>For any data inquiries please contact:<br><strong>Giulio Pergola: </strong><a href="mailto:Giulio.Pergola@libd.org"><strong>Giulio.Pergola@libd.org</strong></a></p> <p> </p>
Reinforcing Tunnel Network Exploration in Proteins using Gaussian Accelerated Molecular Dynamics (inputs, outputs, analysis)
<ul> <li>00_LinB-Wt.tar.gz - LinB-Wt: contains raw data that are used for analysis, also conatin folder for GaMD testing.</li> </ul> <p> 1. cMD(Classical MD simulation) analysis files :<br> <br> 1. Analysis of catalytic residue’s RMSD, whole protein RMSD and RMSF along with whole protein’s Rg and sasa.<br> 2. Inputs and output files of caver calculations. <br> 3. H-bond raw distance files from all simulations named run1-run5. <br> 4. Distance files used to calculate PCA and cluster analysis.<br> 5. Input files and input structure used to run simulations along with output restart files from each stage of production.<br> <br> 2. GaMD(Gaussian Accelerated MD simulation) analysis files : <br> <br> 1. Analysis of catalytic residue’s RMSD, whole protein RMSD and RMSF along with whole protein’s Rg and sasa.<br> 2. Inputs and output files of caver calculations. <br> 3. H-bond raw distance files from all simulations named run1-run5. <br> 4. Distance files used to calculate PCA and cluster analysis.<br> 5. Input files and input structure used to run simulations along with output restart files from each stage of production.</p> <p> 3. GaMD-testing :</p> <p> 1. Input file of GaMD used to run testing and output gamd.log files for multiple run of σOP 1.2 - 1.4 and σOD 2.5.</p> <p> 4. Initial 200ns cMD simulation files used for cluster analysis :</p> <p> 1. Force field parameters and input coordinates *.inpcrd, parameters *.parm7 and 200ns stripped water and ions simulation in Amber *.nc format<br> 2. Restart files for each stage of the minimization, equilibration and production runs in Amber *.rst format in rst folder.<br> 3. Ouput files from Simulation for each stage of the minimization, equilibration and production runs in Amber *.out format in out folder.</p> <ul> <li>01_LinB-Open.tar.gz - LinB Open mutant: contains raw data that are used for analysis.</li> </ul> <p> 1. cMD(Classical MD simulation) analysis files :<br> <br> 1. Analysis of catalytic residue’s RMSD, whole protein RMSD and RMSF along with whole protein’s Rg and sasa.<br> 2. Inputs and output files of caver calculations. <br> 3. H-bond raw distance files from all simulations named run1-run5. <br> 4. Distance files used to calculate PCA and cluster analysis.<br> 5. Input files and input structure used to run simulations along with output restart files from each stage of production.<br> <br> 2. GaMD(Gaussian Accelerated MD simulation) analysis files : <br> <br> 1. Analysis of catalytic residue’s RMSD, whole protein RMSD and RMSF along with whole protein’s Rg and sasa.<br> 2. Inputs and output files of caver calculations. <br> 3. H-bond raw distance files from all simulations named run1-run5. <br> 4. Distance files used to calculate PCA and cluster analysis.<br> 5. Input files and input structure used to run simulations along with output restart files from each stage of production.</p> <p> 3. Initial 200ns cMD simulation files used for cluster analysis :</p> <p> 1. Force field parameters and input coordinates *.inpcrd, parameters *.parm7 and 200ns stripped water and ions simulation in Amber *.nc format<br> 2. Restart files for each stage of the minimization, equilibration and production runs in Amber *.rst format in rst folder.<br> 3. Ouput files from Simulation for each stage of the minimization, equilibration and production runs in Amber *.out format in out folder.</p> <ul> <li>02_LinB-Closed.tar.gz - LinB Closed mutant: contains raw data that are used for analysis.</li> </ul> <p><br> 1. cMD(Classical MD simulation) analysis files :<br> <br> 1. Analysis of catalytic residue’s RMSD, whole protein RMSD and RMSF along with whole protein’s Rg and sasa.<br> 2. Inputs and output files of caver calculations. <br> 3. H-bond raw distance files from all simulations named run1-run5. <br> 4. Distance files used to calculate PCA and cluster analysis.<br> 5. Input files and input structure used to run simulations along with output restart files from each stage of production.<br> <br> 2. GaMD(Gaussian Accelerated MD simulation) analysis files : <br> <br> 1. Analysis of catalytic residue’s RMSD, whole protein RMSD and RMSF along with whole protein’s Rg and sasa.<br> 2. Inputs and output files of caver calculations. <br> 3. H-bond raw distance files from all simulations named run1-run5. <br> 4. Distance files used to calculate PCA and cluster analysis.<br> 5. Input files and input structure used to run simulations along with output restart files from each stage of production.</p> <p> 3. Initial 200ns cMD simulation files used for cluster analysis :</p> <p> 1. Force field parameters and input coordinates *.inpcrd, parameters *.parm7 and 200ns stripped water and ions simulation in Amber *.nc format<br> 2. Restart files for each stage of the minimization, equilibration and production runs in Amber *.rst format in rst folder.<br> 3. Ouput files from Simulation for each stage of the minimization, equilibration and production runs in Amber *.out format in out folder.</p> <ul> <li>03_TT_analysis.tar.gz - TransportTools: contains config file and all the raw data from all set and subset of reclustered (using in-house python script) caver calculations used for running TT.</li> </ul> <p> 1. Caver input data for comparison between 500ns, 1 us, 2.5 us and 5us between LinB-Wt and it’s mutants.<br> 2. TransportTools log file.<br> 3. Main statistics result of comparative analysis.</p> <ul> <li>04_reweighting.tar.gz: directory contains reweighted .csv files after running in-house reweighting protocol.<br> <br> 1. GaMD log files from each simulation of LinB-Wt and it’s mutants.<br> 2. CSV files from TT result folder.<br> 3. Result *.csv file contained reweighted tunnel properties in folder reweighted_filtered_new.</li> <li>05_caverdock.tar.gz: contains raw data for caverdock calculations uisng 100 best tunnels with four ligands 2-bromoethanol (be), 1,2-dibromoethane (dbe), Bromide ion (br-) and water (h2o).</li> </ul> <p> 1. Top 100 tunnels present in tunnel folder for all three tunnels ST, p1b and p3 with subdirectory containing three variants and four ligand, whichare used for running caverdock.<br> 2. Ligand *.pdbqt file and receptor *.pdbqt are present in each 100 tunnel folder of respective caverdock calculation.<br> 3. Inside each variant and each ligand, there is respective result of migration analysis with energy barrier calculation of respective tunnels *energy_barriers-new.log* and further simplied *.csv files that was used for preparing figure in manuscript.</p> <p> </p>
Supplementary Materials: The molecular landscape of premature aging diseases defined by multilayer network exploration
<p>This dataset contains supplementary materials related to study "The molecular landscape of premature aging diseases defined by<br>multilayer network exploration" (Beust C., Valdeolivas A., Baptista A., Brière G., Lévy N., Ozisik O., Baudot A.)</p> <p>Supplementary Figures: <br>Supplementary Figure S1: Clustering of the premature aging disease communities obtained with 50 iterations of itRWR <br>Supplementary Figure S2: Clustering of the premature aging disease communities obtained with 150 iterations of itRWR <br>Supplementary Figure S3: Clustering of the premature aging disease communities obtained with 100 iteration of itRWR, with a cutoff value at 0.5 on the dendrogram </p> <p>Supplementary Tables: <br>Supplementary Table S1: Premature Aging HPO phenotypes <br>Supplementary Table S2:Tthe 67 PA diseases and their 132 associated genes from ORPHANET <br>Supplementary Table S3: Number of nodes, edges, and densities of the 4 network layers composing the multilayer biological network <br>Supplementary Table S4: Parameters used for MultiXrank </p> <p>Supplementary Files: <br>Supplementary File S1: Csv file containing the enrichment analysis results computed using the genes associated with physiological aging <br>Supplementary File S2: Excel file containing the gene nodes belonging to each of the 67 communities <br>Supplementary File S3: Excel file containing the gene nodes belonging to each cluster (i.e., the union of the genes belonging to the set of communities composing the cluster) <br>Supplementary File S4: Csv file containing the diseases belonging to each cluster <br>Supplementary File S5: Excel file containing the enrichment of clusters using lists of physiological aging genes <br>Supplementary File S6: Csv file containing the lists of genes differentially expressed in human blood, skin, brain, muscle and breast during aging, from the study of Irizar et al. <br>Supplementary File S7: Excel file containing the enrichment analysis results of the 67 communities, using GO Biological Processes and Cellular Components, and Reactome pathways functional annotations <br>Supplementary File S8: Excel file containing the enrichment analysis results of the 6 clusters, using GO Biological Processes and Cellular Components, and Reactome pathways functional annotations. The last 2 columns contain the seed nodes of the cluster annotated for the corresponding function and their corresponding diseases. <br>Supplementary File S8bis: Excel file containing the enrichment analysis results of the 8 clusters obtained with an alternative cutoff of 0.5 in the dendrogram, using GO Biological Processes and Cellular Components, and Reactome pathways functional annotations.<br>Supplementary File S9: Excel file containing enrichment analysis results of the 6 clusters, using HPO phenotypes </p> <p>Supplementary Text: <br>Supplementary Text S1: Comparison with alternative network exploration strategies, including classical (non- iterative) Random Walk with Restart, Multilayer network partitioning, and computation of network distances with shortest paths.</p> <p> </p> <p> </p>
Fig. 34. Phylogenetic network inferred from 1,476 in Morphology, Ciliary Pattern and Molecular Phylogeny of Trachelophyllum brachypharynx Levander, 1894 (Litostomatea, Haptoria, Spathidiida)
Fig. 34. Phylogenetic network inferred from 1,476 nucleotide characters of 69 litostomatean taxa, using the NeighborNet algorithm and the uncorrected distances. Numbers along the edges indicate bootstrap support values coming from 1,000 replicates. Only bootstraps> 50% and relevant to this study are shown. The scale bar indicates three substitutions per one thousand nucleotide positions.
Fig. 3. Minimum spanning network for Haemoproteus and Plasmodium mitochondrial DNA cytochrome b in Spatial, temporal, molecular, and intraspecific differences of haemoparasite infection and relevant selected physiological parameters of wild birds in Georgia, USA
Fig. 3. Minimum spanning network for Haemoproteus and Plasmodium mitochondrial DNA cytochrome b haplotypes detected in four species of passerines from Georgia (USA). Circles are drawn proportional to the frequency at which haplotypes were observed. Color represents the host species from which haplotypes originated: red for Northern Cardinal (Cardinalis cardinalis), blue for Indigo Bunting (Passerina cyanea), yellow for White-throated Sparrow (Zonotrichia albicollis), and grey for Tufted Titmouse (Baeolophus bicolor). A single mutation separates nodes unless explicitly indicated by number. Letters within each node refer to Table 8 which indicates the haplotype name, sampling location, and other factors associated with hosts.
Fig. 4. Minimum spanning network for hematozoa mitochondrial DNA cytochrome b in Evaluation of blood and muscle tissues for molecular detection and characterization of hematozoa infections in northern pintails (Anas acuta) wintering in California
Fig. 4. Minimum spanning network for hematozoa mitochondrial DNA cytochrome b haplotypes detected in Central Valley northern pintails. Circles are drawn proportional to the frequency at which haplotypes were observed. Shading represents the sample collection from which haplotypes originated: white (2006– 2007 wing muscle), grey (2011–2012 wing muscle), and black (2011–2012 blood). A single mutation separates nodes unless explicitly indicated by number. Lines separating nodes are drawn to scale unless indicated by a break. Parasite taxa have been abbreviated in haplotype names (Leu = Leucocytozoon, Hae = Haemoproteus and Pla = Plasmodium).
Fig. 3. Haplotype network for E in Prevalence, molecular characterisation and phylogenetic analyses of hydatid cysts and cysticercus tenuicollis isolates and first report of E. canadensis (G6/G7) in wild boars in Bingol province, Türkiye
Fig. 3. Haplotype network for E. canadensis (G6/G7) using cox1 gene (616 bp) sequences of different countries. The E. canadensis (G6/G7) isolate obtained in this investigation (Hap_01) and the sequences identified as G7 in the Genbank database were utilized. Circle size relative to haplotype data set frequency. Each hatch mark is representative of one nucleotide change. Haplotypes formed by the isolates obtained in this study are marked with an asterisk.
Fig. 2. Haplotype network constructed using cox1 in Prevalence, molecular characterisation and phylogenetic analyses of hydatid cysts and cysticercus tenuicollis isolates and first report of E. canadensis (G6/G7) in wild boars in Bingol province, Türkiye
Fig. 2. Haplotype network constructed using cox1 (744 bp) gene sequences of T. hydatigena. Seven haplotypes formed by the T. hydatigena isolates obtained in this study: (Hap 1-Hap 7). Circle size relative to haplotype data set frequency. Each hatch mark is representative of one nucleotide change. Haplotypes formed by the isolates obtained in this study are marked with an asterisk.
Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange: Neural network potentials training data
<h1>Neural network potentials of an excess proton in bulk water, training data</h1> <p>This dataset contains 2188 configurations labeled at two hybrid DFT levels (revPBE0-D3 and B3LYP-D3).</p> <p>The configurations are given as a single XYZ file: configurations.xyz</p> <p>The box dimensions are written in box.txt</p> <p>The energies for all configurations at a given level of theory are written in energies_LEVEL.txt (one configuration per line)</p> <p>The atomic forces for each configuration at a given level of theory are gathered in a XYZ file: forces_LEVEL.xyz</p> <p>The relative displacements of the Wannier centroids, with respect to the closest oxygen atom, for each configuration at a given level of theory, are in the following XYZ file: wannier-centroids-displacements_LEVEL.xyz</p>
Replication Data for: Geometry-Complete Perceptron Networks for 3D Molecular Graphs
<p>Included are preprocessed data files for the Newtonian many-body systems modeling task described in our accompanying manuscript.</p>
Supporting information for a multifidelity neural network formulation for molecular potential energy surfaces
<p>This is a supplementary information for our paper titled "<em>Multifidelity neural network formulations for prediction of quantum chemistry potential energy surfaces</em>"</p> <p>Supplemental information includes two data files corresponding to the complete sets of low and high fidelity training data used in numerical experiments. Format is JavaScript Object Notation (JSON).</p> <p>1. low_fidelity_training_data.json contains 74000 records</p> <p>2. high_fidelity_training_data.json contains 36988 records</p> <p>Each record consists of a numerical id ("id"), (x,y,z) position tuples ("geometry") for C5H5 ordered as 5 carbon atoms followed by 5 hydrogen atoms, and corresponding potential energy ("energy").</p> <p>Source: normal mode sampling around 2 wells, 1 transition state, and a set of IRCs as depicted in Figure 2.</p> <p>Usage: subsets of this data were used as needed to define different data amounts and different subset randomizations in Figures 5 through 8.</p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.