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ShareScore release 0.9.0
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41 results for “molecular properties”
An Interpretable 3D Multi-Hierarchical Molecular Hybrid Representation for Environmental, Health, and Safety Properties Prediction
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Unraveling the Light-absorbing Properties of Brown Carbon at a Molecular Level
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Data related to: "Molecular Interaction Properties of the 90-231 Segment of PrP-E200K: a Multilayered Computational Study"
<p>3D coordinates of all d1-d5 structures in the pdb file format</p>
Molecular Property Diagnostic Suite Compound Library (MPDS-CL): A Structure based Classification of the Chemical Space
<p>Molecular Property Diagnostic Suite-Compound Library (MPDS-CL), is an open-source galaxy-based cheminformatics web-portal which presents a structure-based classification of the molecules. A structure-based classification of nearly 150 million unique compounds, which are obtained from 42 publicly available databases were curated for redundancy removal through 97 hierarchically well-defined atom composition-based portions. These are further subjected to 56-bit fingerprint-based classification algorithm which led to a formation of 56 structurally well-defined classes. The classes thus obtained were further divided into clusters based on their molecular weight. Thus, the entire set of molecules was put in 56 different classes and 625 clusters. This led to the assignment of a unique ID, named as <em>MPDS AadharID</em>, for each of these 149 169 443 molecules. <em>MPDS AadharID</em> is akin to the unique number given to citizens in India (similar to the SSN in US, NINO in UK). MPDS-CL unique features are: a) several search options, such as exact structure search, substructure search, property-based search, fingerprint-based search, using SMILES, InChIKey and key-in; b) automatic generation of information for the processing for MPDS and other galaxy tools; c) providing the class and cluster of a molecule which makes it easier and fast to search for similar molecules and d) information related to the presence of the molecules in multiple databases. The MPDS-CL can be accessed at http://mpds.neist.res.in:8086/.</p>
Molecular properties of epimutation hotspots
GEO Series GSE178684. Arabidopsis thaliana. 22 samples. Type: Methylation profiling by high throughput sequencing.
Widespread variation in molecular interactions and regulatory properties among transcription factor isoforms
GEO Series GSE253638. Homo sapiens; synthetic construct. 5 samples. Type: Other.
X Chromosome Dosage Modulates Multiple Molecular and Cellular Properties of Mouse Pluripotent Stem Cells Independently of Global DNA Methylation Levels
GEO Series GSE110215. Mus musculus; Mus musculus musculus x Mus musculus castaneus. 52 samples. Type: Expression profiling by high throughput sequencing; Genome binding/occupancy profiling by high throughput sequencing.
Functional In vivo Recording and Single-cell Transcriptome Analysis Reveals Molecular Properties of Light-Sensitive Neurons in Mouse V1
GEO Series GSE115997. Mus musculus. 63 samples. Type: Expression profiling by high throughput sequencing.
Deep sequencing of somatosensory neurons reveals molecular determinants of intrinsic physiological properties
GEO Series GSE131230. Mus musculus. 26 samples. Type: Expression profiling by high throughput sequencing.
Inputs for calculating properties of molecular oxygen
<p>In [Javanainen <em>et al., </em><em>J. Phys. Chem. B</em> 2017, 121, 3, 518–528], we parametrized models for molecular oxygen and benchmarked a number of existing models. Recently, we noticed a mistake in the calculation of heat of vaporization, and thus reparametrized the models [ADD]. The simulation inputs for the performed benchmarks are provided here.</p> <p>The parameters of the new models are provided in the TOP folder. For each model (noQ, QL, QS), the LIQUID folder contains inputs for the simulation of liquid oxygen. The WATER and HEXADECANE folders contain files for the calculation of the energy of solvation into the corresponding phase. The SCRIPTS folder contains scripts for this purpose, and the workflow goes as follows:</p> <ol> <li>./mkdirs (creates directories)</li> <li>./mk_mdp_1 (creates mdp files for the first set of simulations)</li> <li>./mk_md_1 (creates tpr files for the first set of simulations)</li> <li>(run simulations in serial or parallel)</li> <li>repeat 2&3 with "1" replaced by "2" (the second set of simulations)</li> <li>./calc_dgdl_1 & ./calc_dgdl_2 (integrates for the electrostatic and LJ contributions to free energy)</li> </ol> <p> </p>
The integrated properties of the molecular clouds from the JCMT CO(3-2) High Resolution Survey - Cloud integrated property catalog
<p>Catalog of integrated properties of the molecular clouds identified within the JCMT CO(3-2) High Resolution Survey using the SCIMES software (https://github.com/Astroua/SCIMES). The catalog is provided as ASCII (.txt) and astropy.table (.fits) tables. Detailed description of the catalog content can be found in the Table 1 of the associated paper (https://arxiv.org/abs/1812.04688).</p>
Cervical Mucus - the Biochemical and Molecular Properties in Fertile and Subfertile Women (C-MIS Study)
ClinicalTrials.gov study NCT01678859. IPD Sharing: Not stated. Countries: 1. Publications: 0.
Structural and molecular properties of inclusion bodies of mumps virus
GEO Series GSE268004. Homo sapiens. 3 samples. Type: Expression profiling by high throughput sequencing.
Pancreatic alpha and beta-cellular clocks have distinct molecular properties and impact on islet hormone secretion and gene expression
GEO Series GSE95156. Mus musculus. 24 samples. Type: Expression profiling by high throughput sequencing.
Exosomal subgroups isolated from MSCs by tangential flow filtration combined with size exclusion chromatography reals distinct molecular properties and functions
GEO Series GSE256371. Homo sapiens. 6 samples. Type: Non-coding RNA profiling by high throughput sequencing.
Cell of origin influences molecular and functional properties of murine induced pluripotent stem cells
GEO Series GSE22827. Mus musculus. 18 samples. Type: Methylation profiling by genome tiling array.
YAP1 dysfunction promotes molecular properties linked to breast cancer susceptibility
GEO Series GSE303684. Homo sapiens. 41 samples. Type: Expression profiling by high throughput sequencing.
Cells release subpopulations of exosomes with distinct molecular and functional properties
GEO Series GSE72351. Mus musculus. 9 samples. Type: Expression profiling by array.
Identification of a human airway epithelial cell subpopulation with altered biophysical, molecular, and metastatic properties
GEO Series GSE100527. Homo sapiens. 12 samples. Type: Expression profiling by array.
Data related to the article "Molecular dynamics simulations for the prediction of thermophysical properties of plutonium-based molten salts"
<p>Contains input files and data used to generate the figures of the article:</p> <p>Molecular dynamics simulations for the prediction of thermophysical properties of plutonium-based molten salts<br>(Giovanni Pireddu*, Mirella Simoes Santos*, David Lambertin, Timothée Kooyman)<br><br>*:Equal contribution</p> <p>Journal of Nuclear Materials<br>DOI: https://doi.org/10.1016/j.jnucmat.2024.155124</p> <p>The folder EXAMPLE_INPUT_FILES contains typical MetalWalls(https://doi.org/10.21105/joss.02373) (repository(https://gitlab.com/ampere2/metalwalls)) input files used to perform the molecular simulations.</p> <p>The folder DATA_FIGURES contains the processed data used to plot the figures of the paper (see below).</p> <p><br>Figure 2:<br>- 'Fig2_Density.dat' : density as a function of temperature (binary system, calculated from MD simulations)</p> <p>Figure 3:<br>- 'Fig3_HCap.dat' : heat capacity as a function of temperature (binary system, calculated from MD simulations)</p> <p>Figure 4:<br>- 'Fig4_Density.dat' : density as a function of temperature (ternary system, calculated from MD simulations)</p>
ScienceDex guides
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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.