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Crystallography and Databases
2017
Data Science Journal
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A session at SciDataCon2016 gave an overview of the largest extant crystallographic databases and their current activities and plans for the future. ...
Crystallographic databases have existed as electronic resources for over 50 years, and have provided comprehensive archives of crystal structures of inorganic, organic, metal-organic and biological macromolecular ...
The ICDD would like to thank ICDD members, editors and volunteers for their contributions to the Powder Diffraction File database. ...
doi:10.5334/dsj-2017-038
fatcat:d7adzhjqxvf4zfcfzgaen2qf3e
COD (Crystallography Open Database) and PCOD (Predicted)
2005
Acta Crystallographica Section A Foundations of Crystallography
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conventional search engines to index the data and effectively create a complete Open database of crystal structures. ...
Solvation, desolvation and hydrogen bonding are key energetic contributors to biopolymer folding, dynamics and molecular recognition; however, no systematic, high-resolution stereochemical database dedicated ...
doi:10.1107/s0108767305080050
fatcat:sekl6l6ldrfgtacdhmz4osx2hm
Macromolecular crystallography and structural biology databases a NIST
2001
Journal of Research of the National Institute of Standards and Technology
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In addition to macromolecular crystallography, NIST staff members have been involved in the development and implementation of two important structural biology databases, the NIST/CARB Biological Macromolecule ...
Crystallization Database [11] and the Protein Data Bank [12] . ...
doi:10.6028/jres.106.062
pmid:27500071
pmcid:PMC4865297
fatcat:lu5ykargkvde7mmagmar62xsde
Open-Access Crystallography Database Administration: Preparation and Upload of 400 Structures
2014
McNair Scholars Online Journal
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(COD), Crystal Morphology Database, Nano-Crystallography Database and Wiki Crystallography Database) as well as a mirror to the whole COD, which is the world's largest openaccess crystallography database ...
Before information can be stored inside of databases they must be put in Crystallographic Information Framework files (CIFs), the framework established by the International Union of Crystallography, and ...
Peter Moeck, Ryan Lerud and Galen Gledhill for the invaluable advice and mentoring, the Portland State McNair staff for the opportunity and those who have contributed to this opportunity. ...
doi:10.15760/mcnair.2014.21
fatcat:mqw357mklfhcpguhygxhgss75m
Materials characterisation and databases
1996
Acta Crystallographica Section A Foundations of Crystallography
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MS22.02.06 MATERIALS CHARACTERISATION AND DATABASES. Jo Damns, Philips Research, Prof. ...
It is therefore necessm·y that the IUCr (representing the users of databases) starts a cooperation with database "manufacturers" in order to obtain up-to-date, correct and easy accessible databases. ...
It is therefore necessm·y that the IUCr (representing the users of databases) starts a cooperation with database "manufacturers" in order to obtain up-to-date, correct and easy accessible databases. ...
doi:10.1107/s0108767396077173
fatcat:uyge7azjpvb7tdlfq6ppc5m76y
The Inorganic Crystal Structure Database (ICSD)—Present and Future
2004
Crystallography Reviews
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The Inorganic Crystal Structure Database (ICSD) is a comprehensive collection of crystal structure entries for inorganic materials. ...
The ICSD is disseminated in computerized formats with scientific software tools to exploit the content of the database. ...
Allmann and Dr. A.W. Hewat. ...
doi:10.1080/08893110410001664882
fatcat:jiqsazle7fehfbhokhqvskuy5m
Databases and prediction of new inorganic compounds
1996
Acta Crystallographica Section A Foundations of Crystallography
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It is therefore necessm•y that the IUCr (representing the users of databases) starts a cooperation with database "manufacturers" in order to obtain up-to-date, correct and easy accessible databases. ...
The structure analysis group, consisting of X-Ray Diffraction (XRD) and Electron Microscopy (TEM and SEM), uses databases like the Powder Diffraction Files from the ICDD and there is access to crystallographic ...
doi:10.1107/s0108767396077185
fatcat:cnasjaaq6jbsdkj54o52b25wae
Structure Reports, the journals and the databases
1981
Acta Crystallographica Section A Foundations of Crystallography
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TI.1e system is based on a Data General Nova 4X Computer with 256K byte memoryr and has disc storage of 20M byte, a magnetic tape unit and ou·tput to a Bobst CRT 2001 typesetter 1 a version of the Autologic ...
A brief summary of L~e background to the purchase of the system will be given and the capabilities of the system described wi t.'-1 examples. ...
with journals and databases reviewed. 19.X-04 INORGANIC CRYSTAL STRUCTURE DATABASE. ...
doi:10.1107/s0108767381089423
fatcat:mcvltzbl2jfdbjxx5l56dp7tja
Integrated software for macromolecular crystallography synchrotron beamlines II: revision, robots and a database
2006
Acta Crystallographica Section D: Biological Crystallography
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This manuscript chronicles the evolution of software used originally to control a diffractometer at a macromolecular crystallography beamline. The system has been augmented and rewritten. ...
This has included construction of a relational database to organize all details of the experiment and incorporation of a robotic specimen changer to provide automation for high-throughput applications. ...
of high-throughput crystallography. ...
doi:10.1107/s0907444906030162
pmid:17057337
fatcat:jw2mlxpu75bfzjs5pyzw7i2aqq
Keywords for the Database of Crystallographers and theWorld Directory
1992
Acta Crystallographica Section A Foundations of Crystallography
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The International Union of Crystallography will set up a world database of crystallographers. The next issue of the Worm Directory will be a by-product of this database. ...
This means that it will be possible to search the database by keywords and these must be defined in advance. ...
Attributes This list contains additional keywords which may be used together with those defined in the Compounds and Methods, Properties and Applications lists. ...
doi:10.1107/s0108767392099963
fatcat:fwts66e7xzbr3fpyxyvbqgrege
Quality control and deposition in the Cambridge Structural Database
1996
Acta Crystallographica Section A Foundations of Crystallography
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Mat"klts Nuesse, and Michael Nussbaumer-Universitat-GH Essen, Germany
MS11.02.05 QUAUTY CONTROL AND DEPOSITION IN THE CAMBRIDGE STRUCTURAL DATABASE. ...
The future of small molecule crystallography is wedded more closely to the past than many of us might suspect. ...
doi:10.1107/s0108767396082748
fatcat:twbspfiylfavrhvmy4hmrcy3ca
Keywords for the Database of Crystallographers and the World Directory
1992
Acta Crystallographica Section A Foundations of Crystallography
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Curie et Paris VII, URA 009, CNRS, Case 115, 75252 Paris CEDEX 05, The International Union of Crystallography will set up a world database of crystallographers. ...
This means that it will be possible to search the database by keywords and these must be defined in advance. ...
doi:10.1107/s0108767392099951
fatcat:nibagq54uzd77ejfweholrkwha
CRAFT database for development and testing force fields
2010
Acta Crystallographica Section A Foundations of Crystallography
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Classical molecular requirements for second-order NLO effects are strongly elongated and conjugated molecules, asymmetrized by interacting donor and acceptor groups. ...
Several salts have been prepared by acid-base reactions of triphenylguanidine with 1,2,4,5-benzenetetracarboxylic, cyanoacetic, diphenylacetic and trithiocyanuric acids, and their single-crystal X-ray ...
Exploring of
available thermodynamic and structural databases allowed us
to collect the "in-vacuum" data for about a hundred and the
"in-water" data for about sixty molecules. ...
doi:10.1107/s0108767310094171
fatcat:najw6hdomzerleoyve5v7v4cd4
Macromolecular Structure Databases: Past Progress and Future Challenges
1998
Acta Crystallographica Section D: Biological Crystallography
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One recent database, PDB+, containing all current and obsolete structures deposited with the Protein Data Bank (PDB) is discussed in more detail. ...
Databases containing macromolecular structure data provide a crystallographer with important tools for use in solving, refining and understanding the functional significance of their protein structures ...
Each of these three database types has positive and negative features. ...
doi:10.1107/s0907444998009846
pmid:10089484
fatcat:meebq7lthfekpbghampvzevzem
Celebrating women in crystallography through the Cambridge Structural Database
2018
Acta Crystallographica Section A: Foundations and Advances
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Keywords: Women, Crystallography, Database ...
The database itself also contains structures authored by women worldwide from many different areas of crystallography. ...
doi:10.1107/s2053273318092860
fatcat:lctzhahirbf6vl5gye2nn3aenq
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