Results 1 to 10 of about 2,869 (126)

Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions [PDF]

Journal of Cheminformatics, 2023
Published reports of chemical compounds often contain multiple machine-readable descriptions which may supplement each other in order to yield coherent and complete chemical representations.
Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós, Saulius Gražulis   +5 more
doaj   +2 more sources

Automated Data Merging, Analysis and Structure Solution in RAPD2 [PDF]

Structural Dynamics
In the current regime of fast data acquisition and vast computing power, automated data processing coupled to data analysis and structure solution should be the norm.
Kay Perry, Frank V Murphy, David Neau, Jonathan Schuermann   +3 more
doaj   +2 more sources

An isomorphous replacement method for efficient de novo phasing for serial femtosecond crystallography [PDF]

Scientific Reports, 2015
AbstractSerial femtosecond crystallography (SFX) with X-ray free electron lasers (XFELs) holds great potential for structure determination of challenging proteins that are not amenable to producing large well diffracting crystals. Efficient de novo phasing methods are highly demanding and as such most SFX structures have been determined by molecular ...
Yamashita, Keitaro, Pan, Dongqing, Okuda, Tomohiko, Sugahara, Michihiro, Kodan, Atsushi, Yamaguchi, Tomohiro, Murai, Tomohiro, Gomi, Keiko, Kajiyama, Naoki, Mizohata, Eiichi, Suzuki, Mamoru, Nango, Eriko, Tono, Kensuke, Joti, Yasumasa, Kameshima, Takashi, Park, Jaehyun, Song, Changyong, Hatsui, Takaki, Yabashi, Makina, Iwata, So, Kato, Hiroaki, Ago, Hideo, Yamamoto, Masaki, Nakatsu, Toru   +23 more
openaire   +6 more sources

Prehistory of the Concept of Mathematical Structure: Isomorphism Between Group Theory, Crystallography, and Philosophy

Mathematical Intelligencer, 2012
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Benoît Timmermans
exaly   +3 more sources

Crystallography in Spaces E<sup>2</sup>, E<sup>3</sup>, E<sup>4</sup>, E<sup>5</sup> ...N<sup>0</sup>I Isomorphism Classes: Properties and Applications to the Study of Incommensurate Phase Structures, Molecular Symmetry Groups and Crystal Families of Space E<sup>5</sup

Advances in Pure Mathematics, 2015
R. Veysseyre, D. Weigel, T. Phan, H. Veysseyre   +3 more
exaly   +3 more sources

Crystallography in the Spaces E<sup>2</sup>, E<sup>3</sup>, E<sup>4</sup>, E<sup>5</sup> ...N<sup>0</sup>II Isomorphism Classes and Study of Five Crystal Families of Space E<sup>5</sup>

Advances in Pure Mathematics, 2015
R. Veysseyre, D. Weigel, T. Phan, H. Veysseyre   +3 more
exaly   +3 more sources

MatchMaps: Non-isomorphous difference maps for X-ray crystallography

Journal of Applied Crystallography, 2023
Abstract Conformational change mediates the biological functions of macromolecules. Crystal-lographic measurements can map these changes with extraordinary sensitivity as a function of mutations, ligands, and time. The isomorphous difference map remains the gold standard for detecting structural differences between datasets. Isomorphous
Dennis E. Brookner, Doeke R. Hekstra
openaire   +3 more sources

MatchMaps: Non-isomorphous difference maps for X-ray crystallography (supporting data)

, 2023
Supporting data for "MatchMaps: Non-isomorphous difference maps for X-ray crystallography" in which we describe a new software package `matchmaps` and display its capabilities. This deposition includes the published data which is reanalyzed in this work, scripts for reproducing the analysis and figures, and a copy of the figure images themselves.
Brookner, Dennis, Hekstra, Doeke
openaire   +2 more sources

Structure of catalase determined by MicroED. [PDF]

, 2014
MicroED is a recently developed method that uses electron diffraction for structure determination from very small three-dimensional crystals of biological material.
Gonen, Tamir, Hattne, Johan, Nannenga, Brent L, Reyes, Francis E, Shi, Dan   +4 more
core   +1 more source

Graph theoretic methods for the analysis of structural relationships in biological macromolecules [PDF]

, 2005
Subgraph isomorphism and maximum common subgraph isomorphism algorithms from graph theory provide an effective and an efficient way of identifying structural relationships between biological macromolecules.
Altschul, Artymiuk, Artymiuk, Artymiuk, Artymiuk, Artymiuk, Barnard, Baxevanis, Benning, Berman, Bernstein, Brint, Brint, Bron, Bruno, Bryant, Crandell, Dean, Diestel, Doubet, Fan, Feizi, Figueras, Flores, Gardiner, Gati, Good, Gray, Groves, Gruer, Gund, Hagadone, Harrison, Holden, Hutchinson, Jasanoff, Johnson, Kanna, Klausner, Kleywegt, Koch, Kraulis, Lengauer, Lesk, Martin, Martin, McGregor, Messmer, Mitchell, Ollis, Pickering, Ray, Raymond, Read, Salton, Samudrala, Sayle, Simon, Srere, Sussenguth, Tesmer, Tinoco, Trinajstic, Tsukada, Ullmann, van Rijsbergen, Willett, Willett, Willett, Willett, Williams, Wilson, Zhang   +72 more
core   +3 more sources