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Chemical restraint

Kevin P Bishop, Pierre-Nicholas Roy
Free energy calculations are a crucial part of understanding chemical systems but are often computationally expensive for all but the simplest of systems. Various enhanced sampling techniques have been developed to improve the efficiency of these calculations in numerical simulations. However, the majority of these approaches have been applied using classical molecular dynamics. There are many situations where nuclear quantum effects impact the system of interest and a classical description fails to capture these details...
March 14, 2018: Journal of Chemical Physics
Oleg Kovalevskiy, Robert A Nicholls, Fei Long, Azzurra Carlon, Garib N Murshudov
Refinement is a process that involves bringing into agreement the structural model, available prior knowledge and experimental data. To achieve this, the refinement procedure optimizes a posterior conditional probability distribution of model parameters, including atomic coordinates, atomic displacement parameters (B factors), scale factors, parameters of the solvent model and twin fractions in the case of twinned crystals, given observed data such as observed amplitudes or intensities of structure factors...
March 1, 2018: Acta Crystallographica. Section D, Structural Biology
G Alevizopoulos, V Bozikas, C Touloumis
The use of physical and mechanical restraints in mental health services in Greece arise many ethical and practical issues. The justification of the use of such procedures is rather controversial and subjective to scientific debate. The practice of restraint puts both patients and staff at risk for injury and death. Moreover, restraints can be traumatic even when they do not result in any physical injury to the patient. The types of the physical adverse events include dehydration, suffocation, circulation disturbances, skin problems, loss of strength and mobility, incontinence, etc...
October 2017: Psychiatrikē, Psychiatriki
M Kodali, B Hattiangady, G A Shetty, A Bates, B Shuai, A K Shetty
Diminished cognitive and mood function are among the most conspicuous symptoms of Gulf War Illness (GWI). Our previous studies in a rat model of GWI have demonstrated that persistent cognitive and mood impairments are associated with substantially declined neurogenesis, chronic low-grade inflammation, increased oxidative stress and mitochondrial dysfunction in the hippocampus. We tested the efficacy of curcumin (CUR) to maintain better cognitive and mood function in a rat model of GWI because of its neurogenic, antiinflammatory, antioxidant, and memory and mood enhancing properties...
March 2018: Brain, Behavior, and Immunity
David C Tack, Yin Tang, Laura E Ritchey, Sarah M Assmann, Philip C Bevilacqua
The secondary structure of an RNA is often implicit to its function. Recently, various high-throughput RNA structure probing techniques have been developed to elucidate important RNA structure-function relationships genome-wide. These techniques produce unwieldy experimental data sets that require evaluation with unique computational pipelines. Herein, we present StructureFold2, a user-friendly set of analysis tools that makes precise data processing and detailed downstream analyses of such data sets both available and practical...
February 1, 2018: Methods: a Companion to Methods in Enzymology
Naomi J Booth, Samuel J Morley, Richard S Ewers
Radiography is an essential diagnostic tool in small animal practice. A major transition is currently underway from film screen to digital systems. However, there is limited published research detailing the use of radiography in practices in the UK and Republic of Ireland (ROI). The study aimed to describe the uptake of digital radiographic systems, wider aspects of radiographic practice and use of other diagnostic imaging techniques in the UK and ROI. This is a cross-sectional study using paper and online questionnaires...
January 31, 2018: Veterinary Record
Guanhua Zhu, Wei Liu, Chenglong Bao, Dudu Tong, Hui Ji, Zuowei Shen, Daiwen Yang, Lanyuan Lu
The structural variations of multi-domain proteins with flexible parts mediate many biological processes, and a structure ensemble can be determined by selecting a weighted combination of representative structures from a simulated structure pool, producing the best fit to experimental constraints such as inter-atomic distance. In this study, a hybrid structure-based and physics-based atomistic force field with an efficient sampling strategy is adopted to simulate a model di-domain protein against experimental paramagnetic relaxation enhancement (PRE) data that correspond to distance constraints...
January 31, 2018: Proteins
Hong Zhang, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, Christophe Chipot, François Dehez
DNA is the target of chemical compounds (drugs, pollutants, photosensitizers, etc.), which bind through non-covalent interactions. Depending on their structure and their chemical properties, DNA binders can associate to the minor or to the major groove of double-stranded DNA. They can also intercalate between two adjacent base pairs, or even replace one or two base pairs within the DNA double helix. The subsequent biological effects are strongly dependent on the architecture of the binding motif. Discriminating between the different binding patterns is of paramount importance to predict and rationalize the effect of a given compound on DNA...
January 25, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Yugo Seko, Daisuke Hayasaka, Atsushi Nishino, Taizo Uchida, Francisco Sánchez-Bayo, Takuo Sawahata
The Argentine ant, Linepithema humile (Mayr; Hymenoptera: Formicidae), is one of the world's most hazardous invasive species, and thus its eradication from Japan is important. Physical and chemical controls can be expensive and cause strong adverse effects on local terrestrial ecosystems regardless of their high efficacy. Here, presence/absence of host-tree selection by Argentine ants was investigated to understand the ant-honeydew-producing insects interactions in order to develop new cultural controls compatible with biodiversity conservation...
January 10, 2018: Journal of Economic Entomology
Zhongming Jiang, Malgorzata Biczysko, Nigel W Moriarty
Unusual local arrangements of protein in Ramachandran space is not well represented by standard geometry tools used in either protein structure refinement using simple harmonic geometry restraints or in protein simulations using molecular mechanics force fields. By contrast, quantum chemical computations using small poly-peptide molecular models can predict accurate geometries for any well-defined backbone Ramachandran orientation. For conformations along transition regions - ϕ from -60 to 60° - a very good agreement with representative high-resolution experimental X-ray (≤1...
January 4, 2018: Proteins
Isabel Carreras, Nurgul Aytan, Tiffany Mellott, Ji-Kyung Choi, Margaret Lehar, Leah Crabtree, Kimberly Leite-Morris, Bruce G Jenkins, Jan Krzysztof Blusztajn, Alpaslan Dedeoglu
Gulf War Illness (GWI) is a chronic disease that affects the 1991 Gulf War (GW) veterans for which treatment is lacking. It has been hypothesized that drugs used to protect military personnel from chemical attacks and insects during the war: pyridostigmine bromide (PB),N, N-diethyl-m-toluamide (DEET), and permethrin (PER) together with stress may have contributed collectively and synergistically to generate GWI. There is a need to find markers of pathology to be used in pre-clinical trials. For this purpose we employed a previously validated mouse model of GWI evoked by daily exposure to PB (1...
February 15, 2018: Brain Research
Min Zheng, Nigel W Moriarty, Yanting Xu, Jeffrey R Reimers, Pavel V Afonine, Mark P Waller
Accurately refining biomacromolecules using a quantum-chemical method is challenging because the cost of a quantum-chemical calculation scales approximately as nm , where n is the number of atoms and m (≥3) is based on the quantum method of choice. This fundamental problem means that quantum-chemical calculations become intractable when the size of the system requires more computational resources than are available. In the development of the software package called Q|R, this issue is referred to as Q|R#1...
December 1, 2017: Acta Crystallographica. Section D, Structural Biology
Andrew Proudfoot, Dirksen E Bussiere, Andreas Lingel
Structure-based drug design is an integral part of modern day drug discovery and requires detailed structural characterization of protein-ligand interactions, which is most commonly performed by X-ray crystallography. However, the success rate of generating these costructures is often variable, in particular when working with dynamic proteins or weakly binding ligands. As a result, structural information is not routinely obtained in these scenarios, and ligand optimization is challenging or not pursued at all, representing a substantial limitation in chemical scaffolds and diversity...
December 13, 2017: Journal of the American Chemical Society
Pushpa Mishra, C Ashley Barnes, Madeleine Strickland, Nico Tjandra
Protein structure determination using NMR is dependent on experimentally acquired distance restraints. Often, however, an insufficient number of these restraints are available for determining a protein's correct fold, much less its detailed three-dimensional structure. In consideration of this problem, we propose a simple means to acquire supplemental structural restraints from protein surface accessibilities using solvent saturation transfer to proteins (SSTP), based on the principles of paramagnetic chemical-exchange saturation transfer...
January 2018: Journal of Biomolecular NMR
Amira G Eltaliawi, Mohamed El-Shinawi, Angela Comer, Sarah Hamazah, Jon Mark Hirshon
OBJECTIVE: This study's primary objective was to investigate the prevalence of physical and chemical restraint use in selected elderly hospitalized patients. RESULTS: This study was conducted in April 2014 in four major acute care hospitals. Trained data collectors assessed the use of physical and chemical restraint among all admitted elderly patients. There were 287 elderly patients (median age 64 years, 46% women). 32 patients were restrained. The overall prevalence of restraints was 11...
November 28, 2017: BMC Research Notes
Loussiné Zargarian, Akli Ben Imeddourene, Krishna Gavvala, Nicolas P F Barthes, Benoit Y Michel, Cyril A Kenfack, Nelly Morellet, Brigitte René, Philippe Fossé, Alain Burger, Yves Mély, Olivier Mauffret
Recently, a 3-hydroxychromone based nucleoside 3HCnt has been developed as a highly environment-sensitive nucleoside surrogate to investigate protein-DNA interactions. When it is incorporated in DNA, the probe is up to 50-fold brighter than 2-aminopurine, the reference fluorescent nucleoside. Although the insertion of 3HCnt in DNA was previously shown to not alter the overall DNA structure, the possibility of the probe inducing local effects cannot be ruled out. Hence, a systematic structural and dynamic study is required to unveil the 3HCnt's limitations and to properly interpret the data obtained with this universal probe...
December 21, 2017: Journal of Physical Chemistry. B
Sophia Sopromadze, Alexander Tsiskaridze
Violence is a significant public health problem representing one of the leading causes of death worldwide for people aged 15-44 years. Although violence and aggression are more frequent in adolescence and early adult life and decline with advancing age, these conditions can still develop for the first time in old age especially in association with organic brain disorder. Rates of violent death vary according to country income levels and are twice as higher in low- to middle-income countries than in high-income countries...
2018: Frontiers of Neurology and Neuroscience
Jab Chagas, Lcp Santos, J R Silva Filho, C Bondan
AIMS: To evaluate the quality of anaesthesia and cardiorespiratory effects of ketamine and two doses of dexmedetomidine in captive black capuchin monkeys (Sapajus nigritus) undergoing routine clinical examination. METHODS: Twenty-four animals undergoing routine clinical examination were enrolled in the study. Animals were briefly physically restrained and examined to ensure no obvious illness was present and that they were healthy. Monkeys were randomly allocated to two groups (n=12 per group) and then treated with a combination of I/M 7...
March 2018: New Zealand Veterinary Journal
Helena Edis
Caring for patients with dementia emerging from general anaesthesia in the recovery room can be very challenging. Sedation is sometimes necessary in order to nurse patients effectively and avoid any negative consequences of poor post-anaesthetic care. No local or national guidelines could be found to suggest best nursing practice in this situation. Three small-scale innovations were introduced into the recovery room in one hospital as part of a quality improvement project to give alternatives to chemical restraint...
November 9, 2017: British Journal of Nursing: BJN
Gareth E Zeiler, Leith C R Meyer
OBJECTIVE: To review the factors that contribute to morbidity and mortality of impala undergoing chemical capture, and discuss how they are potentially mitigated. DATABASES USED: PubMed, Science Direct, Google Scholar and Onderstepoort Veterinary Academic Hospital records. CONCLUSIONS AND CLINICAL RELEVANCE: Impala are an important species of antelope in Africa and are often captured during management procedures, veterinary interventions and research projects...
September 2017: Veterinary Anaesthesia and Analgesia
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