Zobrazeno 1 - 10
of 1 079
pro vyhledávání: '"computational crystallography"'
The Computational Crystallography Toolbox (CCTBX) is open-source software that allows for processing of crystallographic data, including from serial femtosecond crystallography (SFX), for macromolecular structure determination. We aim to use the modu
Externí odkaz:
http://arxiv.org/abs/2307.01901
Autor:
Chandrasekaran, RaviKumar1 (AUTHOR), Murugavel, Saminathan2 (AUTHOR), Silambarasan, Tamilselvan3 (AUTHOR)
Publikováno v:
Polycyclic Aromatic Compounds. 2023, Vol. 43 Issue 4, p3223-3239. 17p.
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational protocol base
Externí odkaz:
http://arxiv.org/abs/1105.1114
Autor:
Ganapati V; Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.; Department of Engineering, Swarthmore College, Swarthmore, PA 19081, USA., Tchoń D; Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA., Brewster AS; Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA., Sauter NK; Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Publikováno v:
ArXiv [ArXiv] 2023 Jul 04. Date of Electronic Publication: 2023 Jul 04.
Akademický článek
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The crystal structure of a 1,2,3-triazole fused heterocyclic derivative 2-(1-Benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-4-(2,4-dichlorophenyl)-6-phenyl pyridine (DICLPY; 4h) is reported. The structural characterization is done by single crystal X-ray tec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6fa85f60afc2e33b0edced25254ee0e
Publikováno v:
Journal of Applied Crystallography. Feb2002, Vol. 35 Issue 1, p126. 11p. 3 Diagrams, 3 Charts, 1 Graph.
Kniha
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Autor:
Chen Dan Dong, Verne Edward, Bridget Toomey, Xuchen Han, Sadasivan Shankar, Jakub W. Kaminski
Publikováno v:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile ISBN: 9783030187774
Material design and optimization of properties of known compounds strongly depends on understanding the structural parameters and atomic arrangements of the underlying crystal structures and their interfaces. In this work, we propose a novel approach
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f02cec4c94ed207e0faf2cbf55c4240e
https://doi.org/10.1007/978-3-030-18778-1_11
https://doi.org/10.1007/978-3-030-18778-1_11
Autor:
Eleanor J. Dodson, Jon Agirre
Publikováno v:
Protein Science. 27:202-206
A brief overview is provided of the history of collaborative computational crystallography, with an emphasis on the Collaborative Computational Project No. 4. The key steps in its development are outlined, with consideration also given to the underly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d3e48e187e0cfc2bb022c4da7e652c6
https://doi.org/10.1002/pro.3298
https://doi.org/10.1002/pro.3298