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Found 45 result(s)

WorldWideMolecularMatrix

WWMM

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The World Wide Molecular Matrix (WWMM) is an electronic repository for unpublished chemical data. WWMM is an open collection of information of small molecules. The "Matrix" in WWMM is influenced by William Gibson's vision of a cyberinfrastructure where all knowledge is accessible. The WWMM is an experiment to see how far this can be taken for chemical compounds. Although much of the information for a given compound has been Openly published, very little is available in Open electronic collections. The WWMM is aimed at catalysing this approach for chemistry and the current collection is made available under the Budapest Open Archive Initiative (http://www.budapestopenaccessinitiative.org/read).

Datanator

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Datanator is an integrated database of genomic and biochemical data designed to help investigators find data about specific molecules and reactions in specific organisms and specific environments for meta-analyses and mechanistic models. Datanator currently includes metabolite concentrations, RNA modifications and half-lives, protein abundances and modifications, and reaction kinetics integrated from several databases and numerous publications. The Datanator website and REST API provide tools for extracting clouds of data about specific molecules and reactions in specific organisms and specific environments, as well as data about similar molecules and reactions in taxonomically similar organisms.

ATOMDB

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AtomDB is an atomic database useful for X-ray plasma spectral modeling. The current version of AtomDB is primarly used for modeing collisional plasmas, those where hot electrons colliding with astrophysically abundant elements and ions create X-ray emission. However, AtomDB is also useful when modeling absorption by elements and ions or even photoionized plasmas, where X-ray photons (often from a simple power-law source) interacting with elements and ions create complex spectra.

RefractiveIndex.INFO

Refractive index Database

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A database of optical constants of materials

ZINC

CartBlanche

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The ZINC Database contains commercially available compounds for structure based virtual screening. It currently has compounds that can simply be purchased. It is provided in ready-to-dock, 3D formats with molecules represented in biologically relevant forms. It is available in subsets for general screening as well as target-, chemotype- and vendor-focused subsets. ZINC is free for everyone to use and download at the website zinc.docking.org.

LXcat

ICECat

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At the heart of the Plasma Data Exchange Project is LXcat (pronounced "elecscat"), an open-access website for collecting, displaying, and downloading electron and ion scattering cross sections, swarm parameters (mobility, diffusion coefficient, etc.), reaction rates, energy distribution functions, etc. and other data required for modeling low temperature plasmas. The available data bases have been contributed by members of the community and are indicated by the contributor's chosen title.

STARK-B

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STARK-B is a database of calculated widths and shifts of isolated lines of atoms and ions due to electron and ion collisions. This database is devoted to modeling and spectroscopic diagnostics of stellar atmospheres and envelopes. In addition, it is also devoted to laboratory plasmas, laser equipments and technological plasmas. So, the domain of temperatures and densities covered by the tables is wide and depends on the ionization degree of the considered ion. The temperature can vary from several thousands for neutral atoms to several hundred thousands of Kelvin for highly charged ions. The electron or ion density can vary from 1012 (case of stellar atmospheres) to several 1019cm-3 (some white dwarfs and some laboratory plasmas).

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.

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.

Coherent X-ray Imaging Data Bank

CXIDB

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Welcome to the Coherent X-ray Imaging Data Bank (CXIDB), a new database which offers scientists from all over the world a unique opportunity to access data from Coherent X-ray Imaging (CXI) experiments. CXIDB is dedicated to further the goal of making data from Coherent X-ray Imaging (CXI) experiments available to all, as well as archiving it.

HITRAN online

HIgh resolution TRANsmission molecular absorption database

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HITRAN is an acronym for high-resolution transmission molecular absorption database. The HITRAN compilation of the SAO (HIgh resolution TRANmission molecular absorption database) is used for predicting and simulating transmission and emission of light in atmospheres. It is the world-standard database in molecular spectroscopy. The journal article describing it is the most cited reference in the geosciences. There are presently about 5000 HITRAN users world-wide. Its associated database HITEMP (high-temperature spectroscopic absorption parameters) is accessible by the HITRAN website.

Materials Project

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The Materials Project produces one of the world's foremost databases of computed information about inorganic, crystalline materials, along with providing powerful web-based apps to help analyze this information to help the design of novel materials. Access is provided free-of-charge with an API available and under a permissive license.

Pathway Commons

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Pathway Commons is a convenient point of access to biological pathway information collected from public pathway databases. Information is sourced from public pathway databases and is readily searched, visualized, and downloaded. The data is freely available under the license terms of each contributing database.

NIST Energy Levels of Hydrogen and Deuterium

Energy Levels of Hydrogen and Deuterium

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This database provides theoretical values of energy levels of hydrogen and deuterium for principle quantum numbers n = 1 to 200 and all allowed orbital angular momenta l and total angular momenta j. The values are based on current knowledge of the revelant theoretical contributions including relativistic, quantum electrodynamic, recoil, and nuclear size effects.

Joint Evaluated Fission and Fusion File

JEFF

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The Joint Evaluated Fission and Fusion File (JEFF) project is a collaboration between NEA Data Bank member countries. The JEFF library combines the efforts of the JEFF and EFF/EAF Working Groups to produce a common sets of evaluated nuclear data, mainly for fission and fusion applications. It contains a number of different data types, including neutron and proton interaction data, radioactive decay data, fission yields, and thermal scattering law data

Atmospheric Chemistry Experiment

ACE

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SCISAT, also known as the Atmospheric Chemistry Experiment (ACE), is a Canadian Space Agency small satellite mission for remote sensing of the Earth's atmosphere using solar occultation. The satellite was launched on 12 August 2003 and continues to function perfectly. The primary mission goal is to improve our understanding of the chemical and dynamical processes that control the distribution of ozone in the stratosphere and upper troposphere, particularly in the Arctic. The high precision and accuracy of solar occultation makes SCISAT useful for monitoring changes in atmospheric composition and the validation of other satellite instruments. The satellite carries two instruments. A high resolution (0.02 cm-¹) infrared Fourier transform spectrometer (FTS) operating from 2 to 13 microns (750-4400 cm-¹) is measuring the vertical distribution of trace gases, particles and temperature. This provides vertical profiles of atmospheric constituents including essentially all of the major species associated with ozone chemistry. Aerosols and clouds are monitored using the extinction of solar radiation at 1.02 and 0.525 microns as measured by two filtered imagers. The vertical resolution of the FTS is about 3-4 km from the cloud tops up to about 150 km. Peter Bernath of the University of Waterloo is the principal investigator. A dual optical spectrograph called MAESTRO (Measurement of Aerosol Extinction in the Stratosphere and Troposphere Retrieved by Occultation) covers the 400-1030 nm spectral region and measures primarily ozone, nitrogen dioxide and aerosol/cloud extinction. It has a vertical resolution of about 1-2 km. Tom McElroy of Environment and Climate Change Canada is the principal investigator. ACE data are freely available from the University of Waterloo website. SCISAT was designated an ESA Third Party Mission in 2005. ACE data are freely available through an ESA portal.

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.

Chempound

a Web2.0-inspired repository for physical science data

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Chempound is a new generation repository architecture based on RDF, semantic dictionaries and linked data. It has been developed to hold any type of chemical object expressible in CML and is exemplified by crystallographic experiments and computational chemistry calculations. In both examples, the repository can hold >50k entries which can be searched by SPARQL endpoints and pre-indexing of key fields. The Chempound architecture is general and adaptable to other fields of data-rich science. The Chempound software is hosted at http://bitbucket.org/chempound and is available under the Apache License, Version 2.0

VAMDC Portal

Virtual Atomic and Molecular Data Centre Portal

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VAMDC aims to be an interoperable e-infrastructure that provides the international research community with access to a broad range of atomic and molecular (A&M) data compiled within a set of A&M databases accessible through the provision of this portal and of user software. Furthermore VAMDC aims to provide A&M data providers and compilers with a large dissemination platform for their work. VAMDC infrastructure was established to provide a service to a wide international research community and has been developed in conjunction with consultations and advice from the A&M user community.

X-Ray Database

X-ray interactions with matter

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The primary interaction of low-energy x rays within matter, viz. photoabsorption and coherent scattering, have been described for photon energies outside the absorption threshold regions. These tables are based on a compilation of the available experimental measurements and theoretical calculations. For many elements there is little or no published data and in such cases it was necessary to rely on theoretical calculations and interpolations across Z. In order to improve the accuracy in the future considerably more experimental measurements are needed.

Nucastrodata.org

Computational Infrastructure for Nuclear Astrophysics

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N U C A S T R O D A T A . O R G is your WWW resource for utilizing nuclear information in studies of astrophysical systems. This site hyperlinks all online nuclear astrophysics datasets, hosts the Computational Infrastructure for Nuclear Astrophysics, and provides a mechnanism for researchers to share files online. We created the first online "cloud computing" system for nuclear astrophysics, a virtual pipeline that enables results from the nuclear laboratory to be rapidly incorporated into astrophysical simulations. This system, the Computational Infrastructure for Nuclear Astrophysics or CINA, came online at nucastrodata.org

NIST Atomic Spectra Database

ASD

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The Atomic Spectra Database (ASD) contains data for radiative transitions and energy levels in atoms and atomic ions. Data are included for observed transitions and energy levels of most of the known chemical elements. ASD contains data on spectral lines with wavelengths from about 0.2 Å (ångströms) to 60 m (meters). For many lines, ASD includes radiative transition probabilities. The energy level data include the ground states and ionization energies for all spectra. Except where noted, the data have been critically evaluated by NIST. For most spectra, wavelengths, transition probabilities, relative intensities, and energy levels are integrated, so that all the available information for a given transition is incorporated under a single listing. For classified lines, in addition to the observed wavelength, ASD includes the Ritz wavelength, which is the wavelength derived from the energy levels. The Ritz wavelengths are usually more precise than the observed ones. Line lists containing classified lines can be ordered by either multiplet (for a given spectrum) or wavelength. For some spectra, ASD includes lists of prominent lines with wavelengths and relative intensities but without energy-level classifications.

Worldwide Protein Data Bank

wwPDB

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The Protein Data Bank (PDB) is an archive of experimentally determined three-dimensional structures of biological macromolecules that serves a global community of researchers, educators, and students. The data contained in the archive include atomic coordinates, crystallographic structure factors and NMR experimental data. Aside from coordinates, each deposition also includes the names of molecules, primary and secondary structure information, sequence database references, where appropriate, and ligand and biological assembly information, details about data collection and structure solution, and bibliographic citations. The Worldwide Protein Data Bank (wwPDB) consists of organizations that act as deposition, data processing and distribution centers for PDB data. Members are: RCSB PDB (USA), PDBe (Europe) and PDBj (Japan), and BMRB (USA). The wwPDB's mission is to maintain a single PDB archive of macromolecular structural data that is freely and publicly available to the global community.

CaltechLabNotes

California Institute of Technology LabNotes

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Lab Notes Online presents historic scientific data from the Caltech Archives' collections in digital facsimile. Beginning in the fall of 2008, the first publication in the series is Robert A. Millikan's notebooks for his oil drop experiments to measure the charge of the electron, dating from October 1911 to April 1912. Other laboratory, field, or research notes will be added to the archive over time.

NIST XCOM

XCOM

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A web database is provided which can be used to calculate photon cross sections for scattering, photoelectric absorption and pair production, as well as total attenuation coefficients, for any element, compound or mixture (Z ≤ 100), at energies from 1 keV to 100 GeV.