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Poster - 13 Data: Crystallographic data
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ID: 1940
/ Poster - 13 Data: 1
Poster session abstracts Poster Poster session abstracts ID: 338
/ Poster - 13 Data: 2
Bursary application Oral/poster MS: High troughput vs. careful planning: How to get the best data? Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: X-ray single crystal diffraction, small molecules, diffraction beamline, high-throughput crystallography X-ray structural analysis of crystalline materials at the XSA/Belok beamline at synchrotron radiation source of the Kurchatov institite 1NRC "Kurchatov institute", Moscow, Russian Federation; 2Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation Bibliography
1.Trofimov A. A. et al. Structural study of the X-ray-induced enzymatic reaction of octahaem cytochrome c nitrite reductase //Acta Crystallographica Section D: Biological Crystallography. – 2015. – Т. 71. – №. 5. – С. 1087-1094. 2. Lazarenko V. A. et al. High-Throughput Small-Molecule Crystallography at the ‘Belok’Beamline of the Kurchatov Synchrotron Radiation Source: Transition Metal Complexes with Azomethine Ligands as a Case Study //Crystals. – 2017. – Т. 7. – №. 11. – С. 325. 3.Arkhipov S. G. et al. The role of S-bond in tenoxicam keto–enolic tautomerization //CrystEngComm. – 2019. – Т. 21. – №. 36. – С. 5392-5401. 4. Svetogorov R.D., Lazarenko V.A. et. al. Belok/XSA diffraction beamline for studying crystalline samples at Kurchatov synchrotron radiation source// Crystal research and technology, in press 2020. External Resource: https://www.xray.cz/iucrp/P_233
ID: 1339
/ Poster - 13 Data: 3
Theory, computation, modelling, data, standards Oral/poster MS: Handling of big data in crystallography Keywords: XFEL, FAIR, MX data, Gold Standard, Archiving Using the Gold Standard for data archival at kilohertz speeds 1Lawrence Berkeley National Lab, Albany, United States of America; 2Ronin Institute for Independent Scholarship; 3DECTRIS Ltd; 4Diamond Light Source Ltd External Resource: https://www.xray.cz/iucrp/P_225
ID: 1230
/ Poster - 13 Data: 4
Theory, computation, modelling, data, standards Oral/poster MS: Handling of big data in crystallography, Structural bioinformatics Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: Clustering, Serial Crystallography, Lattice Identification, Dirichlet Cell DC7, A very efficient lattice comparison metric 1Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000, USA; 2Ronin Institute for Independent Scholarship, 9515 NE 137th St, Kirkland,WA, 98034-1820, USA External Resource: https://www.xray.cz/iucrp/P_234
ID: 732
/ Poster - 13 Data: 5
Bursary application Poster MS: Handling of big data in crystallography Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: seed skewness, signal detection, integration, laue crystallography Seed-skewness algorithm for x-ray diffraction signal detection in the time-resolved synchrotron Laue photocrystallography Departmen of Chemistry, Warsaw University, Warszawa, Poland External Resource: https://www.xray.cz/iucrp/P_229
ID: 1611
/ Poster - 13 Data: 6
Poster sessions Poster Posters only: Crystallographic data Keywords: metadata, database, curation Metadata for better data - Growing and improving the Cambridge Structural Database Cambridge Crystallographic Data Centre, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrp/P_230
ID: 1476
/ Poster - 13 Data: 7
Theory, computation, modelling, data, standards Poster Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: Crystallography Open Database, chemistry, cheminformatics Chemical annotation in the Crystallography Open Database 1Vilnius University Life Sciences Center, Saulėtekio al. 7, 10257 Vilnius, Lithuania; 2Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain External Resource: https://www.xray.cz/iucrp/P_223
ID: 1512
/ Poster - 13 Data: 8
Theory, computation, modelling, data, standards Poster Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: Cambridge Structural Database, quantum chemical calculations, high energetic materials, hydrogen bond Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials: evidence from crystal structures and quantum chemical calculations 1University of Belgrade - Faculty of Chemistry, Studentski trg 12 - 16, Belgrade, Serbia; 2University of Belgrade – Institute of Chemistry, Technology and Metallurgy – National Institute of the Republic of Serbia, Njegoševa 12, Belgrade, Serbia; 3Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, Serbia External Resource: https://www.xray.cz/iucrp/P_232
ID: 1551
/ Poster - 13 Data: 9
Poster sessions Poster Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: COD, database, DDLm, SMILES, OPTIMADE Improvements to the data search and validation functionality in the Crystallography Open Database 1Vilnius University, Life Sciences Center, Institute of Biotechnology, Saulėtekio 7, LT-10257 Vilnius, Lithuania; 2Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain; 3Vilnius University, Faculty of Mathematics and Informatics, Naugarduko 24, LT-03225 Vilnius, Lithuania ID: 1708
/ Poster - 13 Data: 10
Biological and macromolecular crystallography Oral/poster MS: Integrative structural biology: The next 50 years of the Protein Data Bank Keywords: Protein Data Bank, Radiation Damage, B factors, Bdamage A “post-mortem” analysis of radiation damage in the Protein Data Bank with the Bnet metric 1School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom; 2Dept of Biochemistry, University of Oxford, Oxford, OX1 3QU, United Kingdom External Resource: https://www.xray.cz/iucrp/P_228
ID: 1209
/ Poster - 13 Data: 11
Special Sessions Oral/poster Special sessions: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving Keywords: BioSAXS; Data treatment; Data archiving; Grid-computing Data treatment and data storage at the BioSAXS beamline TPS 13A 1National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan; 2Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan External Resource: https://www.xray.cz/iucrp/P_231
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