bluuebunny/crossref_metadata_2025_split huggingface dataset:
Computational study on the selective inhibition mechanism of MS402 to the first and second bromodomains of BRD4
Authors: Wang Qianqian , Li Ying , Xu Jiahui , Wang Yuwei , Shi Danfeng , Liu Liang , Leung Elaine Lai‐Han , Yao Xiaojun 
Published: September 2018

AbstractAs a member of the bromodomain and extraterminal domain (BET) family, BRD4 is considered as a potential target for cancer treatment. However, because of the highly conservation of its two homologous bromodomains (BD1/BD2), selective inhibition of each bromodomain remains a challenge. MS402 is a domain‐selective inhibitor of BRD4‐BD1 over BRD4‐BD2 reported recently. Understanding the selectivity mechanism would be very useful for the further design of more potent BD1‐selectivity inhibitors. Molecular dynamics simulation, adaptive biasing force and multiple‐walker adaptive biasing force were performed to study the inhibition and domain‐selective mechanism of MS402 toward BRD4‐BD1 over BRD4‐BD2 here. Results demonstrate BRD4‐BD1 binds to MS402 with lower binding free energy than BRD4‐BD2. Residues Gln85, Pro86, Asn140, and Ile146 are crucial for MS402's selectively binding to BRD4‐BD1. MS402 needs to overcome more energy barrier to dissociate from BD1 than from BD2 pocket. These findings will be helpful for rational structural modification of existing inhibitors to increase their BD1‐selectivity.
Understanding the influence of individual variables contributing to multivariate outliers in assessments of data quality
Authors: Zink Richard C. , Castro‐Schilo Laura , Ding Jianfeng 
Published: September 2018

SummaryMahalanobis distance is often recommended to identify patients or clinical sites that are considered unusual in clinical trials. Patients extreme in one or more covariates may be considered outliers in that they reside some distance from the multivariate mean, which can be thought of as the center of the data cloud. Less often discussed, patients whose data are believed to be “too good to be true” are located near the centroid as inliers. In order to efficiently investigate these anomalies for potential lapses in data quality, it is important to understand how the individual variables contribute to each multivariate outlier. There is a lack of literature describing a reasonable workflow for identification of outliers and their subsequent investigation to understand how each variable contributes to an observation being considered extreme. We describe how to identify multivariate inliers and outliers, classify outliers according to varying levels of severity, and summarize the contributions of variables using principal components in a manner that is accessible to a wide audience with straightforward interpretation. We illustrate how numerous data visualizations, including Pareto plots, can facilitate further review even in studies containing numerous observations and variables. We illustrate these methodologies using data from a multicenter clinical trial.
Odd aromatic Si4 ring stabilized by VV bond passing through it: May π‐bonding form without σ‐bonding as precondition?
Authors: Liu Nannan , Wang Jian 
Published: September 2018

AbstractThis work theoretically presents a type of inverse sandwiches [VCl]2[Si4R4] (RH, CH3, SiH3), of which VV, VSi, and SiSi bonding modes are very odd. [VCl]2[Si4R4] has the tetragonal dipyramid structure of two V atoms bridged by Si4 ring. The eight VSi edges mainly consist of four 3c‐2e VSiV and two 4c‐2e VSiVSi bridge bonds. A VV bond passes through the square aromatic Si4 ring. The oddest phenomenon is that no apparent SiSi σ‐bonding is found in the 4c‐6e aromatic Si4 ring, indicating that π‐bonding may form without σ‐bonding as precondition. The orbital and bond order analyses prove the phenomenon. The odd aromatic π system may be stabilized by bridge bonds and the unique VV bond passing through the center ligand, because such phenomena are not available for [TiCl]2[Si4R4]. Since π‐bondings are not so stronger than σ‐bondings, it is easy to perform interconversion between the aromatic/non‐cyclic 4c‐6e π systems of [VCl]2[Si4R4].
Photophysical and optoelectronic properties of a platinum(II) complex and its derivatives, designed as a highly efficient OLED emitter: A theoretical study
Authors: Omidyan Reza , Abbasi Maryam , Azimi Gholamhassan 
Published: September 2018

AbstractNew platinum(II) complex with picolinate (pic) and 2‐phenyl naphtothiazole (pntl) ligand as the guest material has been designed and its capability for OLED applications have been examined. Also, we have studied the effects of different substitutions (ie, electron‐withdrawing and electron donating groups) on naphtothiazole moiety on optovoltaic characters. We have employed density functional theoretical (B3LYP/DFT) methods to reveal the photophysical and structure properties relationships with the typical host material. The valence MO energies, vertical and adiabatic triplet energy, reorganization energy, and triplet exciton generation fraction (χ
T) have been extensively studied to exploring high phosphorescence efficiency in OLEDs. It has been predicted that substituted systems are good candidates for OLED applications as well as their parent system.
Semiempirical computational study of oxygen vacancies in a decahedral anatase nanoparticle
Authors: Vorontsov Alexander V. , Smirniotis Panagiotis G. 
Published: September 2018

AbstractFormation of oxygen vacancies (VO) is an important step of many catalytic reactions following the Mars van Krevelen mechanism. High rate of oxidation is associated with low energy of VO formation while high selectivity requires an optimal energy of VO formation. In the present computational study, enthalpy of VO formation (ΔHOVF) is studied in a decahedral anatase nanoparticle (TiO2)121(H2O)6 using PM6 method. ΔHOVF shows large variations for oxygen atoms in different locations on facets, edges and vertices. VO are much more stable in the (101) facet compared to the (001) facet, while internal VO are more stable for (101) but equally stable for (001) facet compared to surface vacancies on average. Comparison with literature DFT methods results reveals good consistency and high computational efficiency of the PM6 method for vacancies formation energy. Pm6 also correctly predicts admixture states of the Ti3+ within the band gap, but absolute values of electronic band gap and position of admixture states is overestimated and needs scaling factors.
Visible‐Light‐Enhanced Photocatalytic Activity of Totally Inorganic Halide‐Based Perovskite
Authors: Reyes‐Pérez Fran , Gallardo Juan Jesús , Aguilar Teresa , Alcántara Rodrigo , Fernández‐Lorenzo Concha , Navas Javier 
Published: September 2018

AbstractThe removal of contaminants is an interesting topic in environmental research and for society nowadays. In this sense, perovskite materials have proven to be amazing photocatalysts. In this study, CsSnBr3 perovskite was synthesized and characterized using techniques such as x‐ray diffraction, Raman spectroscopy, x‐ray photoelectron spectroscopy and UV‐vis spectroscopy. A mixture of cubic and tetragonal crystalline phases was found in the sample, and XPS revealed the presence of two oxidation states for Sn, and the formation of surface non‐stoichiometric tin oxide. A good light harvesting in the visible range of the electromagnetic spectrum was also found for the perovskite synthesized, which is also insoluble in water. Furthermore, adsorption and photocatalytic tests were performed. Degradation of crystal violet dye was found after the adsorption tests, but the adsorption rate affected the photocatalytic process. Therefore, CsSnBr3 shows a good photocatalytic activity for degrading dyes and contaminants.
RGO‐ZnSe Photocatalyst towards Solar‐Light‐Assisted Degradation of Tetracycline Antibiotic Water Pollutant
Authors: Das Poulomi , Pan Arvind , Chakraborty Koushik , Pal Tanusri , Ghosh Surajit 
Published: September 2018

AbstractIt is well known that – mainly, three processes govern the photocatalytic activity – the first one being the exciton formation after absorption of light, the second one is the charge separation and migration and the third one is the surface redox potential. In this study, an effective charge transfer and migration of photo generated electrons and holes from Zinc Selenide (ZnSe) to Reduced Graphene Oxide (RGO) have been reported. Further, these photocatalysts are evaluated by tetracycline (TC) photodegradation under simulated solar light irradiation. The ZnSe decorated RGO photocatalysts have been successfully synthesized using a one‐step solvothermal reaction. X‐ray diffraction, Scanning electron microscopy, Transmission electron microscopy, High‐resolution transmission electron microscopy, Raman and Fourier‐transform infrared spectroscopy are used to characterize the RGO‐ZnSe composite. Ultraviolet–visible spectroscopy and scavenger experiments are used to explore the photocatalysis mechanism of the water pollutant antibiotic TC. The main active species in TC photodegradation was found to be hole (h+). Furthermore, this work initiated a promising and effective photocatalyst, the RGO–ZnSe nanocomposites. Hence these nanocomposites could be potentially used for the degradation of organic pollutants.
Tuning the Selectivity: Study of Solvent‐Free Acid‐Mediated Pinacolic‐Pinacolone Rearrangement under Microwave Irradiation
Authors: Billamboz Muriel , Banaszak Estelle , Rigo Benoît 
Published: September 2018

AbstractHere we report an efficient solvent‐free pinacolic‐pinacolone rearrangement using supported acids. Given a standard procedure (5 minutes microwave heating at 180 °C), changing the acid catalyst allow to reverse the selectivity of the reaction. The optimized conditions represent an efficient means by which pinacol‐pinacolone rearrangement can be carried out while avoiding the use of strong homogeneous Brönsted acids and extended reaction times. This neat reaction gave the products in high yield, purity and ease of recovery. Moreover, the catalyst can be reused on 10 runs without any loss of activity nor selectivity. As a consequence, that protocol can be referred as a green and efficient process for pinacol‐pinacolone rearrangement.
Hybrid Hydrogels Based on insitu Interpenetrating Networks Graphene Oxide (GO) and Au Nanoparticles, and Its Application as Peroxidase Mimetics for Glucose Detection
Authors: Song Dandan , Yang Yuyan , Zhou Tong , Liu Yang , Song Shasha , Zhang Juan , Lu Hongsheng , Zhao Zengdian 
Published: September 2018

AbstractGraphene oxide (GO) and Au Nanoparticles (NPs) hybrid hydrogels were prepared through one‐step hydrothermal method. The microstructure of GO/AuNPs hydrogels determined by SEM demonstrated that the hydrogels displayed three‐dimensional (3D) network structure. The freeze‐dried GO/AuNPs hydrogels (xerogels), i. e., GO/Au nanocomposites, could efficiently catalyze the oxidation reaction of peroxidase substrate, 3,3′,5,5′‐tetramethylbenzidine (TMB), in the presence of H2O2 to produce a blue color reaction. Compared with the natural enzyme, horse radish peroxidase (HRP), GO/Au nanocomposites exhibited higher peroxidase‐like activity. The reason might be that the porous 3D network structure of GO/Au nanocomposite enhanced the reaction activity. The catalytic reaction mechanism of GO/Au nanocomposite was followed the Michaelis‐Menten behavior. The combination of GO/Au nanocomposite with glucose oxidase (GOx) performed a selective colorimetric assay for glucose detection with a detection limit of 0.4728 μmol⋅L−1, which can be used as a promising candidate biosensor for glucose detection.
A New Defect‐Rich CoGa Layered Double Hydroxide as Efficient and Stable Oxygen Evolution Electrocatalyst
Authors: Zhang Jie , Dong Chaoqun , Wang Zhenbin , Gao Hui , Niu Jiazheng , Peng Zhangquan , Zhang Zhonghua 
Published: September 2018

AbstractDeveloping highly efficient and earth‐abundant electrocatalysts is urgent for oxygen evolution reaction (OER), and layered double hydroxides (LDHs) show great potentials as advanced electrocatalysts toward OER. However, the catalytic activity of LDHs is normally limited by their poor electronic conductivity and low electrochemical active areas. Herein, a novel sputtering–painting–alloying–dealloying strategy is reported to synthesize CoGa LDH anchored on stainless steel mesh (CoGa LDH/stainless steel mesh, SSM), in which abundant oxygen vacancies are introduced into the ultrathin CoGa LDH nanosheets. Owing to the unique painting‐like operation, the nanosheet‐decorated CoGa LDH/SSM electrode can be fabricated on a large scale (8 × 8 cm2 for instance), and possesses excellent flexibility and self‐supported feature. Free of any conducting/binder agents, the CoGa LDH/SSM electrode shows excellent electrocatalytic activity toward OER in an alkaline solution (low overpotential of 258 mV @ 10 mA cm−2, small Tafel slope of 34.1 mV dec−1, long‐term stability of 70 h), which is superior to that of state‐of‐the‐art Co‐based electrocatalysts. More importantly, the electrode needs only an overpotential of 198 mV to reach 10 mA cm−2 at 335 K. The OER performance of CoGa LDH/SSM can be rationalized by numerous oxygen vacancies, ultrathin nanosheet morphology, self‐supported nature, and low activation energy barrier.
The efficacy of oleuropein against non‐steroidal anti‐inflammatory drug induced toxicity in rat kidney
Authors: Koc Kubra , Cerig Salim , Ozek Nihal Simsek , Aysin Ferhunde , Yildirim Serkan , Cakmak Ozge , Hosseinigouzdagani Mirkhalil , Geyikoglu Fatime 
Published: September 2018

AbstractIndomethacin is generally used in clinical therapeutics as a non‐steroidal anti‐inflammatory drug. However, its use has been limited due to the gastrointestinal and renal toxic effects of this drug. These toxic effects were associated with not only the inhibition of prostaglandin synthesis but also drug‐elevated oxidative stress. To ameliorate these toxicities, natural antioxidants can be used as an alternative and/or combination therapies. Therefore, the current study was conducted to assess the renoprotective effects of oleuropein against indomethacin‐induced renal damages. Male Sprague‐Dawley rats were pretreated with oleuropein (75, 150, and 300 mg/kg), and then treated with indomethacin (25 mg/kg). To evaluate kidney function, serum blood urea nitrogen, uric acid, and creatinine were measured. In addition, prostaglandin E2, tumor necrosis factor‐alpha, endothelial nitric oxide synthase, caspase‐3, oxidant/antioxidant status, and 8‐Oxo‐2′‐deoxyguanosine levels were determined for the antioxidative and anti‐inflammatory effects of oleuropein. Tissue sections were also histopathologically assessed. The biochemical and histopathological analysis proved the toxic effects of indomethacin on kidney. However, the pretreatment with oleuropein (300 mg/kg) protects kidney from indomethacin‐induced damages. Our study proved that prior administration of oleuropein has renoprotective activity against indomethacin‐associated toxicities.
A computerized, self‐administered test of verbal episodic memory in elderly patients with mild cognitive impairment and healthy participants: A randomized, crossover, validation study
Authors: Morrison Randall L. , Pei Huiling , Novak Gerald , Kaufer Daniel I. , Welsh‐Bohmer Kathleen A. , Ruhmel Stephen , Narayan Vaibhav A. 
Published: September 2018

AbstractIntroductionPerformance of “Revere”, a novel iPad‐administered word‐list recall (WLR) test, in quantifying deficits in verbal episodic memory, was evaluated versus examiner‐administered Rey Auditory Verbal Learning Test (RAVLT) in patients with mild cognitive impairment and cognitively normal participants.MethodsElderly patients with clinically diagnosed mild cognitive impairment (Montreal Cognitive Assessment score 24–27) and cognitively normal (Montreal Cognitive Assessment score ≥28) were administered RAVLT or Revere in a randomized crossover design.ResultsA total of 153/161 participants (Revere/RAVLT n = 75; RAVLT/Revere n = 78) were randomized; 148 (97%) completed study; 121 patients (mean [standard deviation] age: 70.4 [7.84] years) were included for analysis. Word‐list recall scores (8 trials) were comparable between Revere and RAVLT (Pearson's correlation coefficients: 0.12–0.70; least square mean difference [Revere‐RAVLT]: −0.84 [90% CI, −1.15; −0.54]). Model factor estimates indicated trial (P < .001), period (P < .001) and evaluation sequence (P = .038) as significant factors. Learning over trials index and serial position effects were comparable.DiscussionParticipants' verbal recall performance on Revere and RAVLT were equivalent.
Transcranial Direct Current Stimulation for Poststroke Motor Recovery: Challenges and Opportunities
Authors: Feng Wuwei , Kautz Steven A. , Schlaug Gottfried , Meinzer Caitlyn , George Mark S. , Chhatbar Pratik Y. 
Published: September 2018

AbstractThere has been a renewed research interest in transcranial direct current stimulation (tDCS) as an adjunctive tool for poststroke motor recovery as it has a neuro‐modulatory effect on the human cortex. However, there are barriers towards its successful application in motor recovery as several scientific issues remain unresolved, including device‐related issues (ie, dose‐response relationship, safety and tolerability concerns, interhemispheric imbalance model, and choice of montage) and clinical trial‐related issues (ie, patient selection, timing of study, and choice of outcomes). This narrative review examines and discusses the existing challenges in using tDCS as a brain modulation tool in facilitating recovery after stroke. Potential solutions pertinent to using tDCS with the goal of harnessing the brains plasticity are proposed.
Wearable Movement Sensors for Rehabilitation: A Focused Review of Technological and Clinical Advances
Authors: Porciuncula Franchino , Roto Anna Virginia , Kumar Deepak , Davis Irene , Roy Serge , Walsh Conor J. , Awad Louis N. 
Published: September 2018

AbstractRecent technologic advancements have enabled the creation of portable, low‐cost, and unobtrusive sensors with tremendous potential to alter the clinical practice of rehabilitation. The application of wearable sensors to track movement has emerged as a promising paradigm to enhance the care provided to patients with neurologic or musculoskeletal conditions. These sensors enable quantification of motor behavior across disparate patient populations and emerging research shows their potential for identifying motor biomarkers, differentiating between restitution and compensation motor recovery mechanisms, remote monitoring, telerehabilitation, and robotics. Moreover, the big data recorded across these applications serve as a pathway to personalized and precision medicine. This article presents state‐of‐the‐art and next‐generation wearable movement sensors, ranging from inertial measurement units to soft sensors. An overview of clinical applications is presented across a wide spectrum of conditions that have potential to benefit from wearable sensors, including stroke, movement disorders, knee osteoarthritis, and running injuries. Complementary applications enabled by next‐generation sensors that will enable point‐of‐care monitoring of neural activity and muscle dynamics during movement also are discussed.
Robotic and Sensor Technology for Upper Limb Rehabilitation
Authors: Jakob Iris , Kollreider Alexander , Germanotta Marco , Benetti Filippo , Cruciani Arianna , Padua Luca , Aprile Irene 
Published: September 2018

AbstractRobotic and sensor‐based neurologic rehabilitation for the upper limb is an established concept for motor learning and is recommended in many national guidelines. The complexity of the human hands and arms and the different activities of daily living are leading to an approach in which robotic and sensor‐based devices are used in combination to fulfill the multiple requirements of this intervention. A multidisciplinary team of the Fondazione Don Carlo Gnocchi (FDG), an Italian nonprofit foundation, which spans across the entire Italian territory with 28 rehabilitation centers, developed a strategy for the implementation of robotic rehabilitation within the FDG centers. Using an ad hoc form developed by the team, 4 robotic and sensor‐based devices were identified among the robotic therapy devices commercially available to treat the upper limb in a more comprehensive way (from the shoulder to the hand). Encouraging results from a pilot study, which compared this robotic approach with a conventional treatment, led to the deployment of the same set of robotic devices in 8 other FDG centers to start a multicenter randomized controlled trial. Efficiency and economic factors are just as important as clinical outcome. The comparison showed that robotic group therapy costs less than half per session in Germany than standard individual arm therapy with equivalent outcomes. To ensure access to high‐quality therapy to the largest possible patient group and lower health care costs, robot‐assisted group training is a likely option.
Getting out of Hand? Examining the discourse of ‘character amnesia’
Authors: ALMOG GUY 
Published: September 2018

AbstractThe ability to handwrite Chinese characters in East Asia appears to be in sharp decline, most likely due to an increasing reliance upon digital technology and phonetic input systems. This so-called ‘character amnesia’ has provoked a heated debate, leading some to argue that Chinese characters—and even the Chinese and Japanese languages and cultures themselves—are facing a serious crisis. This article aims to examine the scope of this (predominantly alarmist) discourse and assess the coherence and validity of its arguments. In addition, it seeks to make sense of the possible forces and motives behind this upsurge in ‘verbal hygiene’ by answering such questions as: what led to the formation of such a discourse in the first place? What social functions might it serve, and what kinds of deep-rooted beliefs and anxieties does such a discourse reveal?
Couples affected by dementia and their experiences of advance care planning: a grounded theory study
Authors: Ryan Tony , McKeown Jane 
Published: September 2018

AbstractGlobal policy places emphasis on the implementation and usage of advance care planning (ACP) to inform decision making at the end of life. For people with dementia, where its use is encouraged at the point of diagnosis, utilisation of ACP is relatively poor, particularly in parts of Europe. Using a constructivist grounded theory methodology, this study explores the ways in which co-residing couples considered ACP. Specifically, it seeks to understand the ways in which people with dementia and their long-term co-residing partners consider and plan, or do not plan, for future medical and social care. Sixteen participants were interviewed. They identified the importance of relationships in the process of planning alongside an absence of formal service support and as a result few engaged in ACP. The study recognises the fundamental challenges for couples in being obliged to consider end-of-life issues whilst making efforts to ‘live well’. Importantly, the paper identifies features of the ACP experience of a relational and biographical nature. The paper challenges the relevance of current global policy and practice, concluding that what is evident is a process of ‘emergent planning’ through which couples build upon their knowledge of dementia, their networks and relationships, and a number of ‘tipping points’ leading them to ACP. The relational and collective nature of future planning is also emphasised.