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Found 139 result(s)
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More than 25 years ago FIZ Karlsruhe started depositing crystal structure data linked to publications in German journals. At that time it was irrelevant whether the deposited structures were organic or inorganic. Today FIZ Karlsruhe is responsible for storing the structure data of inorganic compounds. Organic structure data are stored by the Cambridge Crystallographic Data Center. Nowadays many publishers inform their authors that in parallel to a publication in a scientific journal, crystal structure data should also be stored in the Crystal Structure Depot at FIZ Karlsruhe. A CSD number will be assigned to the data for later reference in the publication. The data can then be ordered from the Crystal Structure Depot at FIZ Karlsruhe.
The Structure database provides three-dimensional structures of macromolecules for a variety of research purposes and allows the user to retrieve structures for specific molecule types as well as structures for genes and proteins of interest. Three main databases comprise Structure-The Molecular Modeling Database; Conserved Domains and Protein Classification; and the BioSystems Database. Structure also links to the PubChem databases to connect biological activity data to the macromolecular structures. Users can locate structural templates for proteins and interactively view structures and sequence data to closely examine sequence-structure relationships.
The most comprehensive database on fully determined inorganic crystal structures • Full structural data: cell parameters, atom positions for all entries, displacement parameters • Full bibliographic data: publication title, journal reference(s), author names • Full structure description: Structural formula, compositions, ANX formulae, structure types • High-quality data: extensive data evaluation and correction by senior experts • Web and PC based software solutions, data updated twice a year • 25+ years of serving the scientific community
The Conserved Domain Database is a resource for the annotation of functional units in proteins. Its collection of domain models includes a set curated by NCBI, which utilizes 3D structure to provide insights into sequence/structure/function relationships
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<<<<< With the implementation of GlyTouCan (https://glytoucan.org/) the mission of GlycomeDB comes to an end. >>>>> With the new database, GlycomeDB, it is possible to get an overview of all carbohydrate structures in the different databases and to crosslink common structures in the different databases. Scientists are now able to search for a particular structure in the meta database and get information about the occurrence of this structure in the five carbohydrate structure databases.
GlyTouCan is the international glycan structure repository. This repository is a freely available, uncurated registry for glycan structures that assigns globally unique accession numbers to any glycan independent of the level of information provided by the experimental method used to identify the structure(s). Any glycan structure, ranging in resolution from monosaccharide composition to fully defined structures can be registered as long as there are no inconsistencies in the structure.
BCSDB database is aimed at provision of structural, bibliographic, taxonomic and related information on bacterial carbohydrate structures. Two key points of this service are: covering - is above 90% in the scope of bacterial carbohydrates. This means the negative search answer remains valuable scientific information. And consistence - we manually check the data, and aim at hight quality error-free content. The main source of data is a retrospective literature analysis. About 25% of data were imported from CCSD (Carbbank, ceased in 1997, University of Georgia, Athens; structures published before 1995) with subsequent manual curation and approval. Current coverage is displayed in red on the top of the left menu. The time lag between publication of new data and their deposition ~ 1 year. The scope is "bacterial carbohydrates" and covers nearly all structures of this class published up to 2016. Bacterial means that a structure has been found in bacteria or obtained by modification of those found in bacteria. Carohydrate means a structure composed of any residues linked by glycosidic, ester, amidic, ketal, phospho- or sulpho-diester bonds, in which at least one residue is a sugar or its derivative.
This database is aimed at provision of structural, bibliographic, taxonomic and related information on plant and fungal carbohydrate structures. The main source of data is a retrospective literature analysis. About 4000 records were imported from CCSD (Carbbank, University of Georgia, Athens, plus NMR data from corresponding publications; structures published before 1995) with subsequent manual curation and approval. The scope is "plant and fungal carbohydrates" and is expected to cover nearly all structures of this class published until 2013. Plant and fungal means that a structure has been found in plants or fungi or obtained by modification of those found in these domains. Carohydrate means a structure composed of any residues linked by glycosidic, ester, amidic, ketal, phospho- or sulpho-diester bonds, in which at least one residue is a sugar or its derivative.
Interface to Los Alamos Atomic Physics Codes is your gateway to the set of atomic physics codes developed at the Los Alamos National Laboratory. The well known Hartree-Fock method of R.D. Cowan, developed at Group home page of the Los Alamos National Laboratory, is used for the atomic structure calculations. Electron impact excitation cross sections are calculated using either the distorted wave approximation (DWA) or the first order many body theory (FOMBT). Electron impact ionization cross sections can be calculated using the scaled hydrogenic method developed by Sampson and co-workers, the binary encounter method or the distorted wave method. Photoionization cross sections and, where appropriate, autoionizations are also calculated.
EarthScope was a program of the National Science Foundation (NSF) that has deployed thousands of seismic, GPS, and other geophysical instruments to study the structure and evolution of the North American continent and the processes that cause earthquakes and volcanic eruptions. EarthScope was an Earth science program to explore the 4-dimensional structure of the North American continent. The EarthScope Program provides a framework for broad, integrated studies across the Earth sciences, including research on fault properties and the earthquake process, strain transfer, magmatic and hydrous fluids in the crust and mantle, plate boundary processes, large-scale continental deformation, continental structure and evolution, and composition and structure of the deep Earth. In addition, EarthScope offers a centralized forum for Earth science education at all levels and an excellent opportunity to develop cyberinfrastructure to integrate, distribute, and analyze diverse data set.
The Nuclear Data Portal is a new generation of nuclear data services using modern and powerful DELL servers, Sybase relational database software, the Linux operating system with programming in Java. The Portal includes nuclear structure, decay and reaction data, as well as literature information. Data can be searched for using optimized query forms; results are presented in tables and interactive plots. Additionally, a number of nuclear science tools, codes, applications, and links are provided. The databases includes are: CINDA - Computer Index of Nuclear Reaction Data, CSISRS alias EXFOR - Experimental nuclear reaction data, ENDF - Evaluated Nuclear Data File , ENSDF - Evaluated Nuclear Structure Data File, MIRD - Medical Internal Radiation Dose, NSR - Nuclear Science References, NuDat - Nuclear Structure & Decay Data, XUNDL - Experimental Unevaluated Nuclear Data List, Chart of Nuclides. Nuclear Data Portal is a web service of National Nuclear Data Center.
VIPERdb is a database for icosahedral virus capsid structures . The emphasis of the resource is on providing data from structural and computational analyses on these systems, as well as high quality renderings for visual exploration. In addition, all virus capsids are placed in a single icosahedral orientation convention, facilitating comparison between different structures. The web site includes powerful search utilities , links to other relevant databases, background information on virus capsid structure, and useful database interface tools.
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.
The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. These data can serve as benchmarks for testing and parameterization of other computational methods.
The Protein Circular Dichroism Data Bank (PCDDB) provides and accepts a circular dichroism spectra data. The PCDDB and it's parent organization, the Institute of Structural and Molecular Biology (ISMB), investigate molecular structure using techniques such as biomolecular nuclear magnetic resonance, X-ray crystallography and computational structure prediction, as methods for protein production and biological characterization.
This database provides structural information on all of the Zeolite Framework Types that have been approved by the Structure Commission of the International Zeolite Association (IZA-SC).
ChemSpider is a free chemical structure database providing fast access to over 58 million structures, properties and associated information. By integrating and linking compounds from more than 400 data sources, ChemSpider enables researchers to discover the most comprehensive view of freely available chemical data from a single online search. It is owned by the Royal Society of Chemistry. ChemSpider builds on the collected sources by adding additional properties, related information and links back to original data sources. ChemSpider offers text and structure searching to find compounds of interest and provides unique services to improve this data by curation and annotation and to integrate it with users’ applications.
Data Center of Geography was created in 2011 in the framework of the interdisciplinary structure – world data systems – to ensure gathering, processing and conversion of data and to solve fundamental and applied problems in the sphere of geographical sciences.
This is CSDB version 1 merged from Bacterial (BCSDB) and Plant&Fungal (PFCSDB) databases. This database aims at provision of structural, bibliographic, taxonomic, NMR spectroscopic and other information on glycan and glycoconjugate structures of prokaryotic, plant and fungal origin. It has been merged from the Bacterial and Plant&Fungal Carbohydrate Structure Databases (BCSDB+PFCSDB). The key points of this service are: High coverage. The coverage for bacteria (up to 2016) and archaea (up to 2016) is above 80%. Similar coverage for plants and fungi is expected in the future. The database is close to complete up to 1998 for plants, and up to 2006 for fungi. Data quality. High data quality is achieved by manual curation using original publications which is assisted by multiple automatic procedures for error control. Errors present in publications are reported and corrected, when possible. Data from other databases are verified on import. Detailed annotations. Structural data are supplied with extended bibliography, assigned NMR spectra, taxon identification including strains and serogroups, and other information if available in the original publication. Services. CSDB serves as a platform for a number of computational services tuned for glycobiology, such as NMR simulation, automated structure elucidation, taxon clustering, 3D molecular modeling, statistical processing of data etc. Integration. CSDB is cross-linked to other glycoinformatics projects and NCBI databases. The data are exportable in various formats, including most widespread encoding schemes and records using GlycoRDF ontology. Free web access. Users can access the database for free via its web interface (see Help). The main source of data is retrospective literature analysis. About 20% of data were imported from CCSD (Carbbank, University of Georgia, Athens; structures published before 1996) with subsequent manual curation and approval. The current coverage is displayed in red on the top of the left menu. The time lag between the publication of new data and their deposition into CSDB is ca. 1 year. In the scope of bacterial carbohydrates, CSDB covers nearly all structures of this origin published up to 2016. Prokaryotic, plant and fungal means that a glycan was found in the organism(s) belonging to these taxonomic domains or was obtained by modification of those found in them. Carbohydrate means a structure composed of any residues linked by glycosidic, ester, amidic, ketal, phospho- or sulpho-diester bonds in which at least one residue is a sugar or its derivative.
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The WURM project is a database of computed Raman and infrared spectra and other physical properties for minerals. The calculations are performed within the framework of the density-functional theory and the density-functional perturbation theory. The database is freely available for teaching and research purposes and is presented in a web-based format, hosted on the http://www.wurm.info web site. It provides the crystal structure, the parameters of the calculations, the dielectric properties, the Raman spectra with both peak positions and intensities and the infrared spectra with peak positions for minerals. It shows the atomic displacement patterns for all the zone-center vibrational modes and the associated Raman tensors. The web presentation is user friendly and highly oriented toward the end user, with a strong educational component in mind. A set of visualization tools ensures the observation of the crystal structure, the vibrational pattern, and the different spectra. Further developments include elastic and optical properties of minerals.
The Comparative RNA Web (CRW) Site disseminates information about RNA structure and evolution that has been determined using comparative sequence analysis. We present both raw (sequences, structure models, metadata) and processed (analyses, evolution, accuracy) data, organized into four main sections.
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.
The repository facilitates computation of a wide range of biosystem data. It also connects biosystem data with associated literature throughout the Entrez system.
The Reciprocal Net is a distributed database used by research crystallographers to store information about molecular structures; much of the data is available to the general public. The Reciprocal Net project is still under development. Currently, there are 18 participating crystallography laboratories online. The project is funded by the National Science Foundation (NSF) and part of the National Science Digital Library. The contents of this collection will come principally from structures contributed by participating crystallography laboratories, thus providing a means for teachers, students, and the general public to connect better with current chemistry research. The Reciprocal Net's emphasis is on obtaining structures of general interest and usefulness to those several classes of digital library users.