Citations
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Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Journal ArticleDOI
The Protein Data Bank
Helen M. Berman,John D. Westbrook,Zukang Feng,Gary L. Gilliland,Talapady N. Bhat,Helge Weissig,Ilya N. Shindyalov,Philip E. Bourne +7 more
TL;DR: The goals of the PDB are described, the systems in place for data deposition and access, how to obtain further information and plans for the future development of the resource are described.
Journal ArticleDOI
Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
Journal ArticleDOI
Coot: model-building tools for molecular graphics.
Paul Emsley,Kevin Cowtan +1 more
TL;DR: CCP4mg is a project that aims to provide a general-purpose tool for structural biologists, providing tools for X-ray structure solution, structure comparison and analysis, and publication-quality graphics.
Journal ArticleDOI
PHENIX: a comprehensive Python-based system for macromolecular structure solution
Paul D. Adams,Paul D. Adams,Pavel V. Afonine,Gábor Bunkóczi,Vincent B. Chen,Ian W. Davis,Nathaniel Echols,Jeffrey J. Headd,Li-Wei Hung,Gary J. Kapral,Ralf W. Grosse-Kunstleve,Airlie J. McCoy,Nigel W. Moriarty,Robert D. Oeffner,Randy J. Read,David S. Richardson,Jane S. Richardson,Thomas C. Terwilliger,Peter H. Zwart +18 more
TL;DR: The PHENIX software for macromolecular structure determination is described and its uses and benefits are described.
References
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Journal ArticleDOI
Crystal fingerprint space – a novel paradigm for studying crystal‐structure sets
TL;DR: The mapping of structure sets to fingerprint space could become a new paradigm for studying crystal-structure ensembles and global chemical features of the energy landscape.
Journal ArticleDOI
Towards an integrated materials characterization toolbox
Ian M. Robertson,Christopher A. Schuh,J.S. Vetrano,Nigel D. Browning,David P. Field,Dorte Juul Jensen,M. K. Miller,Ian Baker,David C. Dunand,Rafal E. Dunin-Borkowski,Bernd Kabius,Thomas F. Kelly,Sergio Lozano-Perez,Amit Misra,Gregory S. Rohrer,Anthony D. Rollett,Mitra L. Taheri,Greg B. Thompson,Michael D. Uchic,Xun-Li Wang,Gary S. Was +20 more
TL;DR: Bonnell et al. as discussed by the authors present the authors' viewpoint on the material characterization field, reviewing its recent past, evaluating its present capabilities, and proposing directions for its future development, including suggestions for instrumentation advances, scientific problems in microstructure analysis, and complex structure evolution problems involving material damage.
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Structures of piperazine, piperidine and morpholine
TL;DR: Topological analyses show that the crystal structures of piperazine, piperidine and morpholine are closely related to that of cyclohexane-II, which can be described in terms of a pseudo-cubic close-packed array of molecules in a familiar ABC layered arrangement.
Journal ArticleDOI
Resolution of ab initio shapes determined from small-angle scattering.
TL;DR: A quantitative resolution measure of the ab initio shapes restored from small-angle scattering data is introduced based on the variability of multiple reconstructions and its efficiency has been demonstrated in applications to experimental data.
Journal ArticleDOI
Molecular dynamics simulations of peptides from BPTI : A closer look at amide-aromatic interactions
TL;DR: Molecular dynamics simulations of short peptides in water were performed to establish whether it is possible to reproduced experimental data from chemical shift measurements by nuclear magnetic resonance spectroscopy, and it was demonstrated that small differences in chemical shift can be quantitatively modeled in MD simulations when using the proper force-field parameters and water model.