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Found 13 result(s)

Microstructure Database

CAMS microstructure library

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>>>!!!<<< The repository is no longer available. >>>!!!<<< Here you will find a collection of atomic microstructures that have been built by the atomic modeling community. Feel free to download any of these and use them in your own scientific explorations.The focus of this cyberinfrastructure is to advance the field of atomic-scale modeling of materials by acting as a forum for disseminating new atomistic scale methodologies, educating non-experts and the next generation of computational materials scientists, and serving as a bridge between the atomistic and complementary (electronic structure, mesoscale) modeling communities.

American Mineralogist Crystal Structure Database

AMCSD

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AMCSD is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada, and financed by the National Science Foundation. You may search by a mineral of your choice, or choose a mineral from a complete list to help aid your research.

UsefulChem

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>>>!!!<<<2019-02-19: The repository is no longer available>>>!!!<<< >>>!!!<<<Data is archived at ChemSpider https://www.chemspider.com/Search.aspx?dsn=UsefulChem and https://www.chemspider.com/Search.aspx?dsn=Usefulchem Group Bradley Lab >>>!!!<<< see more information at the Standards tab at 'Remarks'

TOXNET

Toxicology Data Network

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<<<!!!<<<The repository is no longer available <<<!!!<<< TOXNET has moved. Most content will continue to be collected and reviewed; selected information is accessible through PubChem, PubMed, and Bookshelf. If you have questions, please contact NLM Customer Support at https://support.nlm.nih.gov/ >>>!!!>>>

The Cambridge Structural Database

CSD

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Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing the results of over one million x-ray and neutron diffraction analyses this unique database of accurate 3D structures has become an essential resource to scientists around the world. The CSD records bibliographic, chemical and crystallographic information for:organic molecules, metal-organic compounds whose 3D structures have been determined using X-ray diffraction, neutron diffraction. The CSD records results of: single crystal studies, powder diffraction studies which yield 3D atomic coordinate data for at least all non-H atoms. In some cases the CCDC is unable to obtain coordinates, and incomplete entries are archived to the CSD. The CSD includes crystal structure data arising from: publications in the open literature and Private Communications to the CSD (via direct data deposition). The CSD contains directly deposited data that are not available anywhere else, known as CSD Communications.

EDGAR

Emissions Database for Global Atmospheric Research

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The Emissions Database for Global Atmospheric Research (EDGAR) provides independent estimates of the global anthropogenic emissions and emission trends, based on publicly available statistics, for the atmospheric modeling community as well as for policy makers. This scientific independent emission inventory is characterized by a coherent world historical trend from 1970 to year x-3, including emissions of all greenhouse gases, air pollutants and aerosols. Data are presented for all countries, with emissions provided per main source category, and spatially allocated on a 0.1x0.1 grid over the globe.

Chemical Carcinogenesis Research Information System

CCRIS

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The repository is no longer available. <<<!!!<<< CCRIS information is migrated to PubChem (https://www.ncbi.nlm.nih.gov/pcsubstance?term=%22Chemical%20Carcinogenesis%20Research%20Information%20System%20(CCRIS)%22%5BSourceName%5D%20AND%20hasnohold%5Bfilt%5D) Help for CCRIS Users in PubChem: https://www.nlm.nih.gov/toxnet/Accessing_CCRIS_Content_from_PubChem.html or PDF: https://www.nlm.nih.gov/toxnet/Accessing_CCRIS_Content_from_PubChem.pdf. >>>!!!>>>

Rhea

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Rhea is a freely available and comprehensive resource of expert-curated biochemical reactions. It has been designed to provide a non-redundant set of chemical transformations for applications such as the functional annotation of enzymes, pathway inference and metabolic network reconstruction. There are three types of reaction participants (reactants and products): Small molecules, Rhea polymers, Generic compounds. All three types of reaction participants are linked to the ChEBI database (Chemical Entities of Biological Interest) which provides detailed information about structure, formula and charge. Rhea provides built-in validations that ensure both mass and charge balance of the reactions. We have populated the database with the reactions found in the enzyme classification (i.e. in the IntEnz and ENZYME databases), extending it with additional known reactions of biological interest. While the main focus of Rhea is enzyme-catalysed reactions, other biochemical reactions (including those that are often termed "spontaneous") also are included.

OpenKIM

Knowledgebase of Interatomic Models

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OpenKIM is an online suite of open source tools for molecular simulation of materials. These tools help to make molecular simulation more accessible and more reliable. Within OpenKIM, you will find an online resource for standardized testing and long-term warehousing of interatomic models and data, and an application programming interface (API) standard for coupling atomistic simulation codes and interatomic potential subroutines.

SABIO-RK

System for the Analysis of Biochemical Pathways - Reaction Kinetics

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The SABIO-RK is a web-based application based on the SABIO relational database that contains information about biochemical reactions, their kinetic equations with their parameters, and the experimental conditions under which these parameters were measured. It aims to support modellers in the setting-up of models of biochemical networks, but it is also useful for experimentalists or researchers with interest in biochemical reactions and their kinetics. All the data are manually curated and annotated by biological experts, supported by automated consistency checks.

Yeast Resource Center

Yeast Resource Center Public Data Repository

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The Yeast Resource Center provides access to data about mass spectrometry, yeast two-hybrid arrays, deconvolution florescence microscopy, protein structure prediction and computational biology. These services are provided to further the goal of a complete understanding of the chemical interactions required for the maintenance and faithful reproduction of a living cell. The observation that the fundamental biological processes of yeast are conserved among all eukaryotes ensures that this knowledge will shape and advance our understanding of living systems.

BindingDB

The Binding Database

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BindingDB is a public, web-accessible knowledgebase of measured binding affinities, focusing chiefly on the interactions of proteins considered to be candidate drug-targets with ligands that are small, drug-like molecules. BindingDB supports medicinal chemistry and drug discovery via literature awareness and development of structure-activity relations (SAR and QSAR); validation of computational chemistry and molecular modeling approaches such as docking, scoring and free energy methods; chemical biology and chemical genomics; and basic studies of the physical chemistry of molecular recognition. BindingDB also includes a small collection of host-guest binding data of interest to chemists studying supramolecular systems. The data collection derives from a variety of measurement techniques, including enzyme inhibition and kinetics, isothermal titration calorimetry, NMR, and radioligand and competition assays. BindingDB includes data extracted from the literature and from US Patents by the BindingDB project, selected PubChem confirmatory BioAssays, and ChEMBL entries for which a well defined protein target ("TARGET_TYPE='PROTEIN'") is provided.

Complex Portal

CP

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The Complex Portal is a manually curated, encyclopaedic resource of macromolecular complexes from a number of key model organisms, entered into the IntAct molecular interaction database (https://www.ebi.ac.uk/intact/). Data includes protein-only complexes as well as protein-small molecule and protein-nucleic acid complexes. All complexes are derived from physical molecular interaction evidences extracted from the literature and cross-referenced in the entry, or by curator inference from information on homologs in closely related species or by inference from scientific background. All complexes are tagged with Evidence and Conclusion Ontology codes to indicate the type of evidence available for each entry.