scholarly journals Correction: Comparing Chemistry to Outcome: The Development of a Chemical Distance Metric, Coupled with Clustering and Hierarchal Visualization Applied to Macromolecular Crystallography

PLoS ONE ◽  
2014 ◽  
Vol 9 (8) ◽  
pp. e105260
Author(s):  
PLoS ONE ◽  
2014 ◽  
Vol 9 (6) ◽  
pp. e100782 ◽  
Author(s):  
Andrew E. Bruno ◽  
Amanda M. Ruby ◽  
Joseph R. Luft ◽  
Thomas D. Grant ◽  
Jayaraman Seetharaman ◽  
...  

2011 ◽  
Vol 36 (12) ◽  
pp. 1661-1673
Author(s):  
Jun GAO ◽  
Shi-Tong WANG ◽  
Xiao-Ming WANG

2021 ◽  
Author(s):  
Tomoki Yoshida ◽  
Ichiro Takeuchi ◽  
Masayuki Karasuyama

2014 ◽  
Vol 70 (a1) ◽  
pp. C10-C10
Author(s):  
John Helliwell

I will give an overview of synchrotron radiation (SR) in macromolecular crystallography (MX) instrumentation, methods and applications from the early days to the present, including the evolution of SR sources and on to the `ultimate storage ring'. The build of dedicated beamlines for resonant anomalous scattering, large unit cells, ever smaller crystals and studies up to ultra-high resolution are core benefits. Results include a high output of PDB depositions, the successful use of microcrystals, pushing the frontiers of using high and low photon energies and time-resolved structural studies at even sub-nanosecond resolutions. These intensively physics based developments will be complemented by biological and chemical crystallography research results, encompassing catalysis and marine coloration, as well as the public understanding of our science and its impacts. Spin off benefits include services to the pharmaceutical industry and helping develop chemical crystallography uses of SR. The development of the Laue method with SR has led to pioneering spin off developments in neutron MX, including transfer of the well validated Daresbury Laue software to various neutron facilities worldwide. Neutron MX is gathering pace as new instrumentation and dedicated sample preparation facilities are in place at reactor and spallation neutron sources; smaller samples and much larger molecular weight protein complexes are now feasible for investigation so as to establish their protonation states and bound water structure. With the X-ray lasers, closely linked to the SR developments, we anticipate the use of ever smaller samples such as nanocrystals, nanoclusters and single molecules, as well as opening up femtosecond time-resolved diffraction structural studies. At the SR sources, a very high throughput assessment for the best crystal samples and tackling sub-micron crystals will become widespread.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Silvia Zaoli ◽  
Piero Mazzarisi ◽  
Fabrizio Lillo

AbstractBetweenness centrality quantifies the importance of a vertex for the information flow in a network. The standard betweenness centrality applies to static single-layer networks, but many real world networks are both dynamic and made of several layers. We propose a definition of betweenness centrality for temporal multiplexes. This definition accounts for the topological and temporal structure and for the duration of paths in the determination of the shortest paths. We propose an algorithm to compute the new metric using a mapping to a static graph. We apply the metric to a dataset of $$\sim 20$$ ∼ 20 k European flights and compare the results with those obtained with static or single-layer metrics. The differences in the airports rankings highlight the importance of considering the temporal multiplex structure and an appropriate distance metric.


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