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https://www.readbyqxmd.com/read/27910112/analytical-gradients-for-subsystem-density-functional-theory-within-the-slater-function-based-amsterdam-density-functional-program
#1
Danny Schlüns, Mirko Franchini, Andreas W Götz, Johannes Neugebauer, Christoph R Jacob, Lucas Visscher
We present a new implementation of analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived and discussed in detail for various FDE and sDFT setups. The parallel implementation is numerically verified and geometry optimizations with different functional combinations (LDA/TF and PW91/PW91K) are conducted and compared to reference data...
December 2, 2016: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/27909086/the-12-item-psoriatic-arthritis-impact-of-disease-questionnaire-construct-validity-reliability-and-interpretability-in-a-clinical-setting
#2
Marco Di Carlo, Andrea Becciolini, Valentina Lato, Chiara Crotti, Ennio Giulio Favalli, Fausto Salaffi
OBJECTIVE: To study, in a real-life setting, the construct validity, the reliability, and the interpretability of the 12-item Psoriatic Arthritis Impact of Disease (PsAID-12) questionnaire in patients with psoriatic arthritis (PsA). METHODS: In 144 consecutive patients with PsA (81 men and 63 women, mean age of 51.4 ± 12.8 yrs, and 77 receiving biologic treatment), the PsAID-12 and other patient-reported outcomes (PRO) were collected, such as the Dermatology Life Quality Index...
December 1, 2016: Journal of Rheumatology
https://www.readbyqxmd.com/read/27908104/short-and-long-range-corrected-hybrid-density-functionals-with-the-d3-dispersion-corrections
#3
Chih-Wei Wang, Kerwin Hui, Jeng-Da Chai
We propose a short- and long-range corrected (SLC) hybrid scheme employing 100% Hartree-Fock exchange at both zero and infinite interelectronic distances, wherein three SLC hybrid density functionals with the D3 dispersion corrections (SLC-LDA-D3, SLC-PBE-D3, and SLC-B97-D3) are developed. SLC-PBE-D3 and SLC-B97-D3 are shown to be accurate for a very diverse range of applications, such as core ionization and excitation energies, thermochemistry, kinetics, noncovalent interactions, dissociation of symmetric radical cations, vertical ionization potentials, vertical electron affinities, fundamental gaps, and valence, Rydberg, and long-range charge-transfer excitation energies...
November 28, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27903830/early-life-sugar-consumption-affects-the-rat-microbiome-independently-of-obesity
#4
Emily E Noble, Ted M Hsu, Roshonda B Jones, Anthony A Fodor, Michael I Goran, Scott E Kanoski
BACKGROUND: The gut microbiome has been implicated in various metabolic and neurocognitive disorders and is heavily influenced by dietary factors, but there is a paucity of research on the effects of added sugars on the gut microbiome. OBJECTIVE: With the use of a rodent model, our goal was to determine how added-sugar consumption during the juvenile and adolescent phase of development affects the gut microbiome. METHODS: Forty-two juvenile male Sprague-Dawley rats [postnatal day (PND) 26; 50-70 g] were given access to 1 of 3 different 11%-carbohydrate solutions designed to model a range of monosaccharide ratios commonly consumed in sugar-sweetened beverages: 1) 35% fructose:65% glucose, 2) 50% fructose:50% glucose, 3) 65% fructose:35% glucose, and 4) control (no sugar)...
November 30, 2016: Journal of Nutrition
https://www.readbyqxmd.com/read/27901208/gastric-and-renal-effects-of-cox-2-selective-and-non-selective-nsaids-in-rats-receiving-low-dose-aspirin-therapy
#5
Marcella Goetz Moro, Paula Katherine Vargas Sanchez, Mayara Vitorino Gevert, Emeline Maria Baller, Ana Flávia Tostes, Ana Caroline Lupepsa, Sinvaldo Baglie, Gilson Cesar Nobre Franco
The consumption of low-dose aspirin (LDA) to prevent cardiovascular disease continues to increase worldwide. Consequently, the number of chronic LDA users seeking dental procedures that require complementary acute anti-inflammatory medication has also grown. Considering the lack of literature evaluating this interaction, we analyzed the gastric and renal effects caused by a selective COX-2 inhibitor (etoricoxib) and a non-selective COX-2 inhibitor (ibuprofen) nonsteroidal anti-inflammatory drug (NSAID) in rats receiving chronic LDA therapy...
November 28, 2016: Brazilian Oral Research
https://www.readbyqxmd.com/read/27875030/the-differentiation-of-oral-soft-and-hard-tissues-using-laser-induced-breakdown-spectroscopy-a-prospect-for-tissue-specific-laser-surgery
#6
Maximilian Rohde, Fanuel Mehari, Florian Klämpfl, Werner Adler, Friedrich-Wilhelm Neukam, Michael Schmidt, Florian Stelzle
Compared to conventional techniques, Laser surgery procedures provide a number of advantages, but may be associated with an increased risk of iatrogenic damage to important anatomical structures. The type of tissue ablated in the focus spot is unknown. Laser-Induced Breakdown-Spectroscopy (LIBS) has the potential to gain information about the type of material that is being ablated by the laser beam. This may form the basis for tissue selective laser surgery. In the present study, 7 different porcine tissues (cortical and cancellous bone, nerve, mucosa, enamel, dentine and pulp) from 6 animals were analyzed for their qualitative and semiquantitative molecular composition using LIBS...
November 22, 2016: Journal of Biophotonics
https://www.readbyqxmd.com/read/27863807/head-to-head-comparison-of-certolizumab-pegol-versus-adalimumab-in-rheumatoid-arthritis-2-year-efficacy-and-safety-results-from-the-randomised-exxelerate-study
#7
Josef S Smolen, Gerd-Rüdiger Burmester, Bernard Combe, Jeffrey R Curtis, Stephen Hall, Boulos Haraoui, Ronald van Vollenhoven, Christopher Cioffi, Cécile Ecoffet, Leon Gervitz, Lucian Ionescu, Luke Peterson, Roy Fleischmann
BACKGROUND: To date, head-to-head trials comparing the efficacy and safety of biological disease-modifying antirheumatic drugs within the same class, including TNF inhibitors, in patients with active rheumatoid arthritis despite methotrexate therapy are lacking. We aimed to compare the efficacy and safety of two different TNF inhibitors and to assess the efficacy and safety of switching to the other TNF inhibitor without a washout period after insufficient primary response to the first TNF inhibitor at week 12...
November 11, 2016: Lancet
https://www.readbyqxmd.com/read/27855908/authentication-of-virgin-olive-oil-by-a-novel-curve-resolution-approach-combined-with-visible-spectroscopy
#8
Marta Ferreiro-González, Gerardo F Barbero, José A Álvarez, Antonio Ruiz, Miguel Palma, Jesús Ayuso
Adulteration of olive oil is not only a major economic fraud but can also have major health implications for consumers. In this study, a combination of visible spectroscopy with a novel multivariate curve resolution method (CR), principal component analysis (PCA) and linear discriminant analysis (LDA) is proposed for the authentication of virgin olive oil (VOO) samples. VOOs are well-known products with the typical properties of a two-component system due to the two main groups of compounds that contribute to the visible spectra (chlorophylls and carotenoids)...
April 1, 2017: Food Chemistry
https://www.readbyqxmd.com/read/27846678/the-v-i-defects-in-diamond-an-ab-initio-investigation-of-the-electronic-structure-of-the-raman-and-ir-spectra-and-of-their-possible-recombination
#9
S Salustro, Y Nöel, C M Zicovich-Wilson, P Olivero, R Dovesi
The double defect in diamond, vacancy (V) plus 〈100〉 self-split-interstitial (V+I), is investigated at the ab initio quantum mechanical level, by considering the vicinal case VI1 (V is one of the first neighbors of one of the two C atoms constituting the I defect) and the two possible "second neighbors" cases, VI2(D), VI2(S), in which a carbon atom is a first neighbor of both V and I. The case in which the two defects are at a larger distance is simulated by considering the two isolated defects separately (VI∞)...
November 14, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27835760/performance-evaluation-of-a-rapid-molecular-diagnostic-multicode-based-sample-to-answer-assay-for-the-simultaneous-detection-of-influenza-a-b-and-respiratory-syncytial-viruses
#10
Jolanda J C Voermans, S Seven-Deniz, P L A Fraaij, Annemiek A van der Eijk, M P G Koopmans, Suzan D Pas
BACKGROUND: Clinical signs and symptoms of different airway pathogens are generally indistinguishable, making laboratory tests essential for clinical decisions regarding isolation and antiviral therapy. Immunochromatographic tests (ICT) and direct immunofluorescence assays (DFA) have lower sensitivities and specificities than molecular assays, but have the advantage of quick turnaround times and ease-of-use. OBJECTIVE: To evaluate the performance of a rapid molecular assay, ARIES FluA/B & RSV, using laboratory developed RT-PCR assays (LDA), ICT (BinaxNOW) and DFA...
November 3, 2016: Journal of Clinical Virology: the Official Publication of the Pan American Society for Clinical Virology
https://www.readbyqxmd.com/read/27828195/label-free-optical-sensor-based-on-red-blood-cells-laser-tweezers-raman-spectroscopy-analysis-for-abo-blood-typing
#11
Duo Lin, Zuci Zheng, Qiwen Wang, Hao Huang, Zufang Huang, Yun Yu, Sufang Qiu, Cuncheng Wen, Min Cheng, Shangyuan Feng
The clinical significance of ABO blood typing extends beyond transfusion medicine and is demonstrated to be associated with susceptibility to various diseases, even including cancer. In this study, a home-made laser tweezers Raman spectroscopy (LTRS) system was applied to detect red blood cells (RBCs) with the aim to develop a label-free, simple and objective blood typing method for the first time. High-quality Raman spectra of RBCs in the fingerprint region of 420-1700 cm<sup>-1</sup> can be obtained, meanwhile exciting blood typing results can be achieved, especially with an accuracy of 100% for identifying Type AB from other blood types with the use of multivariate statistical analysis based on principal component analysis (PCA) combined with linear discriminant analysis (LDA)...
October 17, 2016: Optics Express
https://www.readbyqxmd.com/read/27827489/early-diagnosis-of-alzheimer-s-disease-using-infrared-spectroscopy-of-isolated-blood-samples-followed-by-multivariate-analyses
#12
S Mordechai, E Shufan, B S Porat Katz, A Salman
Alzheimer's disease (AD) is the most common cause of dementia, particularly in the elderly. The disease is characterized by cognitive decline that typically starts with insidious memory loss and progresses relentlessly to produce global impairment of all higher cortical functions. Due to better living conditions and health facilities in developed countries, which result in higher overall life spans, these countries report upward trends of AD among their populations. There are, however, no specific diagnostic tests for AD and clinical diagnosis is especially difficult in the earliest stages of the disease...
November 9, 2016: Analyst
https://www.readbyqxmd.com/read/27826647/sex-estimation-from-the-long-bones-of-modern-south-africans
#13
Gabriele C Krüger, Ericka N L'Abbé, Kyra E Stull
Best scientific practice for sex estimation incorporates accurate techniques that employ appropriate standards and population- and period-specific data. Single measurements provide accurate sex estimations, but multiple measurements and multivariate techniques offer greater validity to biological profile assessments. Appropriate, modern standards for sex estimation are limited to the cranium in South Africans (SA), which warrants the examination of the potential for sex estimation using the postcrania of socially defined SA blacks, whites and coloureds through multivariate models and advanced statistical techniques...
November 8, 2016: International Journal of Legal Medicine
https://www.readbyqxmd.com/read/27824089/near-infrared-spectroscopy-nirs-based-eyes-closed-brain-computer-interface-bci-using-prefrontal-cortex-activation-due-to-mental-arithmetic
#14
Jaeyoung Shin, Klaus-R Müller, Han-Jeong Hwang
We propose a near-infrared spectroscopy (NIRS)-based brain-computer interface (BCI) that can be operated in eyes-closed (EC) state. To evaluate the feasibility of NIRS-based EC BCIs, we compared the performance of an eye-open (EO) BCI paradigm and an EC BCI paradigm with respect to hemodynamic response and classification accuracy. To this end, subjects performed either mental arithmetic or imagined vocalization of the English alphabet as a baseline task with very low cognitive loading. The performances of two linear classifiers were compared; resulting in an advantage of shrinkage linear discriminant analysis (LDA)...
November 8, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27814466/evaluation-of-extreme-learning-machine-for-classification-of-individual-and-combined-finger-movements-using-electromyography-on-amputees-and-non-amputees
#15
Khairul Anam, Adel Al-Jumaily
The success of myoelectric pattern recognition (M-PR) mostly relies on the features extracted and classifier employed. This paper proposes and evaluates a fast classifier, extreme learning machine (ELM), to classify individual and combined finger movements on amputees and non-amputees. ELM is a single hidden layer feed-forward network (SLFN) that avoids iterative learning by determining input weights randomly and output weights analytically. Therefore, it can accelerate the training time of SLFNs. In addition to the classifier evaluation, this paper evaluates various feature combinations to improve the performance of M-PR and investigate some feature projections to improve the class separability of the features...
October 1, 2016: Neural Networks: the Official Journal of the International Neural Network Society
https://www.readbyqxmd.com/read/27810816/a-non-greedy-algorithm-for-l1-norm-lda
#16
Yang Liu, Quanxue Gao, Shuo Miao, Xinbo Gao, Feiping Nie, Yunsong Li
Recently, L1-norm based discriminant subspace learning has attracted much more attention in dimensionality reduction and machine learning. However, most existing approaches solve the column vectors of the optimal projection matrix one by one with greedy strategy. Thus, the obtained optimal projection matrix does not necessarily best optimize the corresponding trace ratio objective function, which is the essential criterion function for general supervised dimensionality reduction. In this paper, we propose a non-greedy iterative algorithm to solve the trace ratio form of L1-norm based linear discriminant analysis...
October 26, 2016: IEEE Transactions on Image Processing: a Publication of the IEEE Signal Processing Society
https://www.readbyqxmd.com/read/27810772/fourier-transform-infra-red-spectroscopic-signatures-for-lung-cells-epithelial-mesenchymal-transition-a-preliminary-report
#17
Atasi Sarkar, Sanghamitra Sengupta, Anirban Mukherjee, Jyotirmoy Chatterjee
Infra red (IR) spectral characterization can provide label-free cellular metabolic signatures of normal and diseased circumstances in a rapid and non-invasive manner. Present study endeavoured to enlist Fourier transform infra red (FTIR) spectroscopic signatures for lung normal and cancer cells during chemically induced epithelial mesenchymal transition (EMT) for which global metabolic dimension is not well reported yet. Occurrence of EMT was validated with morphological and immunocytochemical confirmation...
October 17, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27810671/a-multivariate-based-conflict-prediction-model-for-a-brazilian-freeway
#18
Felipe Caleffi, Michel José Anzanello, Helena Beatriz Bettella Cybis
Real-time collision risk prediction models relying on traffic data can be useful in dynamic management systems seeking at improving traffic safety. Models have been proposed to predict crash occurrence and collision risk in order to proactively improve safety. This paper presents a multivariate-based framework for selecting variables for a conflict prediction model on the Brazilian BR-290/RS freeway. The Bhattacharyya Distance (BD) and Principal Component Analysis (PCA) are applied to a dataset comprised of variables that potentially help to explain occurrence of traffic conflicts; the parameters yielded by such multivariate techniques give rise to a variable importance index that guides variables removal for later selection...
October 27, 2016: Accident; Analysis and Prevention
https://www.readbyqxmd.com/read/27809483/electronic-and-magnetic-structures-of-hole-doped-trilayer-la4-xsrxni3o8-from-first-principles-calculations
#19
Lokanath Patra, M R Ashwin Kishore, Ravindran Vidya, Anja O Sjåstad, Helmer Fjellvåg, Ponniah Ravindran
The magnetic and electronic properties of trilayer La4Ni3O8, similar to hole-doped cuprates, are investigated by performing full-potential linearized augmented plane wave method-based spin-polarized calculations with LDA and GGA functionals including Hubbard U parameters to account for strong correlation effects. On the basis of these calculations, we found that La4Ni3O8 is a C-type anti-ferromagnetic (C-AFM) Mott insulator in agreement with previous experimental and theoretical observations. Our calculations suggest that the two crystallographically nonequivalent nickel atoms Ni1 and Ni2 are found to be in high-spin state with an average valency of +1...
November 3, 2016: Inorganic Chemistry
https://www.readbyqxmd.com/read/27809364/continuation-of-anti-thrombotic-therapy-may-be-associated-with-a-high-incidence-of-colonic-post-polypectomy-bleeding
#20
Tomoyoshi Shibuya, Osamu Nomura, Tomohiro Kodani, Takashi Murakami, Hirofumi Fukushima, Yuzuru Tajima, Kohei Matsumoto, Hideaki Ritsuno, Hiroya Ueyama, Yoshihiro Inami, Dai Ishikawa, Kenshi Matsumoto, Naoto Sakamoto, Taro Osada, Akihito Nagahara, Tatsuo Ogihara, Sumio Watanabe
OBJECTIVES: Post-polypectomy bleeding (PPB) is the most common complication of endoscopic procedures. To reduce the risk of thromboembolic incidents, Japanese guidelines for gastroenterological endoscopy were revised to indicate that antithrombotic agents were not to be discontinued for endoscopic treatment. However, performing endoscopic procedures under antithrombotic medication potentially increases the incidence of hemorrhagic complications. This study investigated the impact of the revised guidelines on the frequency of complications after colonoscopic procedures...
November 3, 2016: Digestive Endoscopy: Official Journal of the Japan Gastroenterological Endoscopy Society
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