Results 41 to 50 of about 485,962 (354)
PRODRG: a tool for high-throughput crystallography of protein-ligand complexes.
Acta Crystallographica Section D: Biological Crystallography, 2004 The small-molecule topology generator PRODRG is described, which takes input from existing coordinates or various two-dimensional formats and automatically generates coordinates and molecular topologies suitable for X-ray refinement of protein-ligand ...
A. W. Schüttelkopf, D. V. van Aalten
semanticscholar +1 more source
Interstitial Fractionalization and Spherical Crystallography [PDF]
, 2007 Finding the ground states of identical particles packed on spheres has relevance for stabilizing emulsions and a venerable history in the literature of theoretical physics and mathematics.
Altschuler +29 more
core +3 more sources
Molecular Biotechnology, 1999 Virus crystallography can provide atomic resolution structures for intact isometric virus particles and components thereof. The methodology is illustrated by reference to a particularly complex example, the core of the bluetongue virus (700 A).
Fry, E, Grimes, J, Stuart, D
openaire +3 more sources
Data Science Journal, 2017 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 compounds of immense value to a wide range of structural sciences. They thus serve a variety of scientific disciplines, but are all driven by
Ian Bruno +5 more
openaire +5 more sources
Frontiers in Molecular Biosciences, 2021 Disintegrins are small cysteine-rich proteins found in a variety of snake venom. These proteins selectively modulate integrin function, heterodimeric receptors involved in cell-cell and cell-matrix interaction that are widely studied as therapeutic ...
Ariana A. Vasconcelos +7 more
doaj +1 more source
The Crystallography of Strange Quark Matter [PDF]
, 2006 Cold three-flavor quark matter at large (but not asymptotically large) densities may exist as a crystalline color superconductor. We explore this possibility by calculating the gap parameter Delta and free energy Omega(Delta) for possible crystal ...
Casalbuoni R +10 more
core +2 more sources
Zeitschrift für Kristallographie, 2012 We summarize exploratory work on multigrain crystallography. The experimental arrangement comprises a monochromatic beam, a fully illuminated sample with up to several hundred grains in transmission geometry on a rotary table and a 2D detector. Novel algorithms are presented for indexing, integration and filtering with emphasis on handling the ...
Sørensen, Henning Osholm +10 more
openaire +5 more sources
Quantum crystallographic charge density of urea [PDF]
, 2016 Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models.
Wall, Michael E.
core +8 more sources
An integrated web resource for crystallography
Data Science Journal, 2006 A recurring theme during the CODATA 2000 conference (Lake Maggiore, Italy, 15 - 19 October 2000) was the increasing convergence in data-rich branches of science between the storage and retrieval of data and the publication of conclusions drawn from the ...
Brian McMahon
doaj +1 more source