CDASH: a cloud-enabled program for structure solution from powder diffraction data

The simulated annealing approach to crystal structure determination from powder diffraction data, as implemented in the DASH program, is readily amenable to parallelization at the individual run level. Very large scale increases in speed of execution can be achieved by distributing individual DASH runs over a network of computers. The CDASH program delivers this by using scalable on-demand computing clusters built on the Amazon Elastic Compute Cloud service. By way of example, a 360 vCPU cluster returned the crystal structure of racemic ornidazole (Z0 = 3, 30 degrees of freedom) ca 40 times faster than a typical modern quad-core desktop CPU. Whilst used here specifically for DASH, this approach is of general applicability to other packages that are amenable to coarse-grained parallelism strategies

Application of hydrogen-bond propensity calculations to an indomethacin–nicotinamide (1:1) co-crystal

The crystal structure of an indomethacin–nicotinamide (1 : 1) cocrystal produced by milling has been determined from laboratory powder X-ray diffraction (PXRD) data. The hydrogen bonding motifs observed in the structure represent one of the most probable of all the possible combinations of donors and acceptors in the constituent molecules

Cultures of caste and rural development in the social network of a south Indian village

Cultures of caste in much of rural India have become entangled with institutions of rural development. In community-driven development, emphasis on “local resource persons” and “community spokespersons” has created new opportunities for brokerage and patronage within some villages, which interact with existing forms of authority and community afforded by caste identity and intra-caste headmanship. In this article, we study how these entangled cultures of caste and development translate into social network structures using data on friendship ties from a south Indian village. We find that although caste continues to be important in shaping community structures and leadership in the village’s network, its influence varies across different communities. This fluidity of caste’s influence on community network structures is argued to be the result of multiple distinct yet partially overlapping cultural-political forces, which include sharedness afforded by caste identity and new forms of difference and inequality effected through rural development

Virtual reality rehabilitation system for neuropathic pain and motor dysfunction in spinal cord injury patients

Spinal cord injury (SCI) causes both lower limb motor dysfunction and associated neuropathic pain. Although these two conditions share related cortical mechanisms, different interventions are currently used to treat each condition. With intensive training using entertaining virtual reality (VR) scenarios, it may be possible to reshape cortical networks thereby reducing neuropathic pain and improving motor function. We have created the first VR training system combining action observation and execution addressing lower limb function in incomplete SCI (iSCI) patients. A particular feature of the system is the use of size-adjustable shoes with integrated motion sensors. A pilot single-case clinical study is currently being conducted on six iSCI patients. Two patients tested to date were highly motivated to perform and reported improved physical well-being. They improved in playing skill and in controlling the virtual lower limbs. There were post-intervention indications of neuropathic pain decrease, muscle strength increase, faster walking speed and improved performance on items relevant for ambulation. In addition functional MRI before and after treatment revealed a decreased activation pattern. We interpret this result as an improvement of neuronal synergies for this task. These results suggest that our VR system may be beneficial for both reducing neuropathic pain and improving motor function in iSCI patients

Environmental changes and violent conflict

This letter reviews the scientific literature on whether and how environmental changes affect the risk of violent conflict. The available evidence from qualitative case studies indicates that environmental stress can contribute to violent conflict in some specific cases. Results from quantitative large-N studies, however, strongly suggest that we should be careful in drawing general conclusions. Those large-N studies that we regard as the most sophisticated ones obtain results that are not robust to alternative model specifications and, thus, have been debated. This suggests that environmental changes may, under specific circumstances, increase the risk of violent conflict, but not necessarily in a systematic way and unconditionally. Hence there is, to date, no scientific consensus on the impact of environmental changes on violent conflict. This letter also highlights the most important challenges for further research on the subject. One of the key issues is that the effects of environmental changes on violent conflict are likely to be contingent on a set of economic and political conditions that determine adaptation capacity. In the authors' view, the most important indirect effects are likely to lead from environmental changes via economic performance and migration to violent conflict. © 2012 IOP Publishing Ltd

Electron Loss from 1.4-MeV / u U\u3csup\u3e4,6,10+\u3c/sup\u3e Ions Colliding with Ne, N₂, and Ar Targets

Absolute, total, single- and multiple-electron-loss cross sections are measured for 1.4-MeV / u U4,6,10+ ions colliding with neon and argon atoms and nitrogen molecules. It is found that the cross sections all have the same dependence on the number of electrons lost and that multiplying the cross sections by the initial number of electrons in the 6s, 6p, and 5f shells yields good agreement between the different projectiles. By combining the present data with previous measurements made at the same velocity, it is shown that the scaled cross sections slowly decrease in magnitude for incoming charge states between 1 and 10, whereas the cross sections for higher-charge-state ions fall off much more rapidly

Solar heating for swine buildings

1 online resource (PDF, 7 pages)This archival publication may not reflect current scientific knowledge or recommendations. Current information available from the University of Minnesota Extension: https://www.extension.umn.edu

A structured review of long-term care demand modelling

Long-term care (LTC) represents a significant and substantial proportion of healthcare spends across the globe. Its main aim is to assist individuals suffering with more or more chronic illnesses, disabilities or cognitive impairments, to carry out activities associated with daily living. Shifts in several economic, demographic and social factors have raised concerns surrounding the sustainability of current systems of LTC. Substantial effort has been put into modelling the LTC demand process itself so as to increase understanding of the factors driving demand for LTC and its related services. Furthermore, such modeling efforts have also been used to plan the operation and future composition of the LTC system itself. The main aim of this paper is to provide a structured review of the literature surrounding LTC demand modeling and any such industrial application, whilst highlighting any potential direction for future researchers

Resveratrol increases BRCA1 and BRCA2 mRNA expression in breast tumour cell lines

International audienceThe phytochemical resveratrol, found in grapes, berries and peanuts, has been found to possess cancer chemopreventive effects by inhibiting diverse cellular events associated with tumour initiation, promotion and progression. Resveratrol is also a phyto-oestrogen, binds to and activates oestrogen receptors that regulate the transcription of oestrogen-responsive target genes such as the breast cancer susceptibility genes BRCA1 and BRCA2. We investigated the effects of resveratrol on BRCA1 and BRCA2 expression in human breast cancer cell lines (MCF7, HBL 100 and MDA-MB 231) using quantitative real-time RT-PCR, and by perfusion chromatography of the proteins. All cell lines were treated with 30 microM resveratrol. The expressions of BRCA1 and BRCA2 mRNAs were increased although no change in the expression of the proteins were found. These data indicate that resveratrol at 30 micro M can increase expression of genes involved in the aggressiveness of human breast tumour cell lines

On Hardware Implementation of Tang-Maitra Boolean Functions

In this paper, we investigate the hardware circuit complexity of the class of Boolean functions recently introduced by Tang and Maitra (IEEE-TIT 64(1): 393 402, 2018). While this class of functions has very good cryptographic properties, the exact hardware requirement is an immediate concern as noted in the paper itself. In this direction, we consider different circuit architectures based on finite field arithmetic and Boolean optimization. An estimation of the circuit complexity is provided for such functions given any input size n. We study different candidate architectures for implementing these functions, all based on the finite field arithmetic. We also show different implementations for both ASIC and FPGA, providing further analysis on the practical aspects of the functions in question and the relation between these implementations and the theoretical bound. The practical results show that the Tang-Maitra functions are quite competitive in terms of area, while still maintaining an acceptable level of throughput performance for both ASIC and FPGA implementations