2,197 research outputs found

    Blind prediction of protein B-factor and flexibility

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    Debye-Waller factor, a measure of X-ray attenuation, can be experimentally observed in protein X-ray crystallography. Previous theoretical models have made strong inroads in the analysis of B-factors by linearly fitting protein B-factors from experimental data. However, the blind prediction of B-factors for unknown proteins is an unsolved problem. This work integrates machine learning and advanced graph theory, namely, multiscale weighted colored graphs (MWCGs), to blindly predict B-factors of unknown proteins. MWCGs are local features that measure the intrinsic flexibility due to a protein structure. Global features that connect the B-factors of different proteins, e.g., the resolution of X-ray crystallography, are introduced to enable the cross-protein B-factor predictions. Several machine learning approaches, including ensemble methods and deep learning, are considered in the present work. The proposed method is validated with hundreds of thousands of experimental B-factors. Extensive numerical results indicate that the blind B-factor predictions obtained from the present method are more accurate than the least squares fittings using traditional methods.Comment: 5 figures, 23 page

    Reduction of nitrogen oxides by injection of urea in the freeboard of a pilot scale fluidized bed combustor

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    The ‘thermal deNOx’ process using urea has been investigated in a 1 MW fluidized bed combustor. NOx reductions of up to 76% were obtainable by using this method. The experimental results show that urea is at least as active as NH3, which is commonly used in this application, but which is far more toxic and corrosive. Emission levels of 200 mg m−3 for NOx could be achieved by injecting the urea at a height of 2 m above the distribution plate in a molar ratio urea:NOx = 1.5. The SO2 emission value also appeared to be reduced when the urea was injected at a urea: NOx molar ratio > 4

    Lack of evidence for central sensitization in idiopathic, non-traumatic neck pain : a systematic review

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    Background: Chronic neck pain is a common problem with a poorly understood pathophysiology. Often no underlying structural pathology can be found and radiological imaging findings are more related to age than to a patient's symptoms. Besides its common occurrence, chronic idiopathic neck pain is also very disabling with almost 50% of all neck pain patients showing moderate disability at long-term follow-up. Central sensitization (CS) is defined as "an amplification of neural signaling within the central nervous system that elicits pain hypersensitivity," "increased responsiveness of nociceptive neurons in the central nervous system to their normal or subthreshold afferent input," or "an augmentation of responsiveness of central neurons to input from unimodal and polymodal receptors." There is increasing evidence for involvement of CS in many chronic pain conditions. Within the area of chronic idiopathic neck pain, there is consistent evidence for the presence and clinical importance of CS in patients with traumatic neck pain, or whiplash-associated disorders. However, the majority of chronic idiopathic neck pain patients are unrelated to a traumatic injury, and hence are termed chronic idiopathic non-traumatic neck pain. When comparing whiplash with idiopathic non-traumatic neck pain, indications for different underlying mechanisms are found. Objective: The goal of this article was to review the existing scientific literature on the role of CS in patients with chronic idiopathic non-traumatic neck pain. Study Design: Systematic review. Setting: All selected studies were case control studies. Methods: A systematic search of existing, relevant literature was performed via the electronic databases Medline, Embase, Web of Science, Cinahl, PubMed, and Google Scholar. All titles and abstracts were checked to identify relevant articles. An article was considered eligible if it met following inclusion criteria: (1) participants had to be human adults (> 18 years) diagnosed with idiopathic non-traumatic chronic (present for at least 3 months) neck pain; (2) papers had to report outcomes related to CS; and (3) articles had to be full-text reports or original research (no abstracts, case-reports, reviews, meta-analysis, letters, or editorials). Results: Six articles were found eligible after screening the title, abstract and - when necessary the full text for in- and exclusion criteria. All selected studies were case-control studies. Overall, results regarding the presence of CS were divergent. While the majority of patients with chronic traumatic neck pain (i.e. whiplash) are characterized by CS, this is not the case for patients with chronic idiopathic neck pain. The available evidence suggests that CS is not a major feature of chronic idiopathic neck pain. Individual cases might have CS pain, but further work should reveal how they can be characterized. Limitations: Very few studies available. Conclusions: Literature about CS in patients with chronic idiopathic non-traumatic neck pain is rare and results from the available studies provide an inconclusive message. CS is not a characteristic feature of chronic idiopathic and non-traumatic neck pain, but can be present in some individuals of the population. In the future a subgroup with CS might be defined, but based on current knowledge it is not possible to characterize this subgroup. Such information is important in order to provide targeted treatment
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