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Crystallography and Databases

Ian Bruno, Saulius Gražulis, John R Helliwell, Soorya N Kabekkodu, Brian McMahon, John Westbrook
2017 Data Science Journal  
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)

A. Le Bail, D. Chateigner, X. Chen, M. Ciriotti, L. M. D. Cranswick, R. T. Downs, L. Lutterotti, A. F. T. Yokochi
2005 Acta Crystallographica Section A Foundations of Crystallography  
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

G.L. Gilliland
2001 Journal of Research of the National Institute of Standards and Technology  
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

Justin Shuck
2014 McNair Scholars Online Journal  
(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

J. Daams
1996 Acta Crystallographica Section A Foundations of Crystallography  
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

Mariette Hellenbrandt
2004 Crystallography Reviews  
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

N. N. Kiselyova
1996 Acta Crystallographica Section A Foundations of Crystallography  
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

G. Ferguson
1981 Acta Crystallographica Section A Foundations of Crystallography  
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

John M. Skinner, Matt Cowan, Rick Buono, William Nolan, Heinz Bosshard, Howard H. Robinson, Annie Héroux, Alexei S. Soares, Dieter K. Schneider, Robert M. Sweet
2006 Acta Crystallographica Section D: Biological Crystallography  
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  
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

S. Motherwell
1996 Acta Crystallographica Section A Foundations of Crystallography  
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  
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

Leonid Pereyaslavets, Alexei Finkelstein
2010 Acta Crystallographica Section A Foundations of Crystallography  
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

Helge Weissig, Ilya N. Shindyalov, Philip E. Bourne
1998 Acta Crystallographica Section D: Biological Crystallography  
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

Suzanna Ward, Matthew Lightfoot
2018 Acta Crystallographica Section A: Foundations and Advances  
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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