bluuebunny/crossref_metadata_2025_split huggingface dataset:
Radical Scavenging Activity of Antioxidants by Cyclic Voltammetry
Authors: Haque Md Azizul , Morozova Ksenia , Lawrence Nathan , Ferrentino Giovanna , Scampicchio Matteo 
Published: July 2020

AbstractThis work investigates the reactivity of individual antioxidants with the free radicals generated by 2,2′‐azobis(isobutironitrile) (AIBN). The consumption of antioxidants was followed by cyclic voltammetry. The fitting of such decay with a kinetic model yielded the rate constant
of radical formation and the rate constant
of radical inhibition exerted by each antioxidant. The antioxidant efficiency was defined as the ratio between
and
. The following ranking of antioxidants was obtained: α‐tocopherol≫catechin≫retinyl acetate≫hydroxytyrosol≫oleuropein≫caffeic acid. Overall, the approach shows the utility of cyclic voltammetry to investigate the kinetic rates at which antioxidants react with radicals.
Review: Dielectrophoresis in cell characterization
Authors: Henslee Erin A. 
Published: July 2020

AbstractMany cellular functions are affected by and thus can be characterized by a cell's electrophysiology. This has also been found to correspond to other biophysical parameters such as cell morphology and mechanical properties. Dielectrophoresis (DEP) is an electrostatic technique which can be used to examine cellular biophysical parameters through the measuring of single or multiple cell response to electric field induced forces. This label‐free method offers many advantages in characterizing a cell population over conventional electrophysiology methods such as patch clamping; however, it has yet to see mainstream pharmacological application. Challenges such as the transdisciplinary nature of the field bridging engineering and the biological sciences, throughput, specificity as well as standardization are being addressed in current literature. This review focuses on the developments of DEP‐based cell electrophysiological characterization where determining cellular properties such as membrane conductance and capacitance, and cytoplasmic conductivity are the primary motivation. A brief theoretical review, techniques for obtaining these cell parameters, as well as the resulting cell parameters and their applications are included in this review. This review aims to further support the development of DEP‐based cell characterization as an important part of the future of DEP and electrophysiology research.
Frontal disconnection surgery for drug‐resistant epilepsy: Outcome in a series of 16 patients
Authors: Kamalboor Hamda , Alhindi Hindi , Alotaibi Faisal , Althubaiti Ibrahim , Alkhateeb Mashael 
Published: July 2020

AbstractObjectiveTo evaluate the effectiveness of frontal disconnection surgery in seizure control and related consequences in a consecutive patient series.MethodsWe conducted a retrospective analysis of patients who underwent frontal disconnection surgery for drug‐resistant epilepsy (DRE). Baseline epilepsy characteristics, detailed presurgical evaluation including epileptogenic zone (EZ) localization, magnetic resonance imaging (MRI) detection of epileptogenic lesion, and pathological findings were reviewed. Patients were followed postoperatively for seizure outcome at 1 year.ResultsA total of 16 patients were identified (six children and 10 adults). Most patients had a childhood onset of DRE with a median duration of epilepsy of 6.5 years (interquartile range 3.5‐17.5 years) before surgery. In 10 (62.5%) patients, the EZ was localized to the frontal lobe, while in six patients, the EZ involved also adjacent lobes or consisted of multiple foci. In 10 (62.5%) patients, an epileptogenic lesion was detected on presurgical MRI, four of which (40%) had all MRI abnormalities confined to the frontal lobe. Two‐thirds of the patients (11/16; 68.8%) underwent isolated frontal disconnection procedure, while remaining patients had frontal disconnection combined with resection of an adjacent lobe. Of the 12 patients in whom biopsy was taken from the disconnected frontal lobe, six (50%) had pathology‐proven focal cortical dysplasia. We observed surgical‐related complications in three (18.8%) cases, neurological deficits in other three (18.8%) patients, and worsening cognitive abilities in one (6.3%) patient. Overall, eight (50%) patients became completely seizure‐free (ILAE 1) at one‐year follow‐up.SignificanceFrontal disconnection surgery for DRE can result in seizure freedom in certain patients, especially when the EZ is strictly limited to the ipsilateral frontal region, and the MRI shows an epileptogenic lesion that is purely frontal in location. Frontal lobe disconnection procedure is safe and has a limited complication rate. However, further studies with larger patient population will yield more significance.
Effects of Non-native Fish on Lacustrine Food Web Structure and Mercury Biomagnification along a Dissolved Organic Carbon Gradient
Authors: Barst Benjamin D. , Hudelson Karista , Lescord Gretchen L. , Santa-Rios Andrea , Basu Niladri , Crémazy Anne , Drevnick Paul E. 
Published: July 2020

Abstract
Although the introduction of non-native fish species has been shown to alter trophic ecology in aquatic ecosystems, there has been limited research on how invasive species alter methylmercury (MeHg) biomagnification in lacustrine food webs. We sampled surface water and biota from 8 lakes in Quebec, Canada, spanning a range of dissolved organic carbon (DOC) concentrations (2.9–8.4 mg/L); 4 lakes were inhabited by native brook trout (Salvelinus fontinalis), and the remaining lakes contained brook trout and a non-native fish, Allegheny pearl dace (Margariscus margarita). Periphyton, zooplankton, macroinvertebrates, and fish were analyzed for: 1) stable carbon (δ13C) and nitrogen (δ15N) isotope ratios to delineate food webs, and 2) total Hg (THg) or MeHg. Compared with the brook trout from reference lakes, fish from invaded lakes had higher length-standardized THg concentrations as well as a narrower dietary range and elevated trophic level, inferred from unadjusted δ13C and δ15N values, respectively. The rate of Hg biomagnification was similar across invaded and reference lakes, implying little effect of the invasive fish on the trophic transfer of MeHg. Despite differences in food web structure due to pearl dace invasion, DOC was the strongest predictor of brook trout THg levels for all lakes, suggesting that underlying environmental factors exerted a stronger influence on brook trout THg concentrations than the presence of a non-native forage fish. Environ Toxicol Chem 2020;39:2196–2207. © 2020 SETAC
Effect Modeling Quantifies the Difference Between the Toxicity of Average Pesticide Concentrations and Time-Variable Exposures from Water Quality Monitoring
Authors: Ashauer Roman , Kuhl Roland , Zimmer Elke , Junghans Marion 
Published: July 2020

Abstract
Synthetic chemicals are frequently detected in water bodies, and their concentrations vary over time. Water monitoring programs typically employ either a sequence of grab samples or continuous sampling, followed by chemical analysis. Continuous time-proportional sampling yields the time-weighted average concentration, which is taken as proxy for the real, time-variable exposure. However, we do not know how much the toxicity of the average concentration differs from the toxicity of the corresponding fluctuating exposure profile. We used toxicokinetic–toxicodynamic models (invertebrates, fish) and population growth models (algae, duckweed) to calculate the margin of safety in moving time windows across measured aquatic concentration time series (7 pesticides) in 5 streams. A longer sampling period (14 d) for time-proportional sampling leads to more deviations from the real chemical stress than shorter sampling durations (3 d). The associated error is a factor of 4 or less in the margin of safety value toward underestimating and an error of factor 9 toward overestimating chemical stress in the most toxic time windows. Under- and overestimations occur with approximate equal frequency and are very small compared with the overall variation, which ranged from 0.027 to 2.4 × 1010 (margin of safety values). We conclude that continuous, time-proportional sampling for a period of 3 and 14 d for acute and chronic assessment, respectively, yields sufficiently accurate average concentrations to assess ecotoxicological effects. Environ Toxicol Chem 2020;39:2158–2168. © 2020 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
Abstract
Real, time-variable exposure profiles can cause different effects than their corresponding time-weighted average concentration. When is the difference small enough for water quality assessment?
Provider responses to a global budgeting system: The case of drug expenditures in Taiwan hospitals
Authors: Chou Shin‐Yi , Dearden James A. , Deily Mary E. , Lien Hsien‐Ming 
Published: July 2020

AbstractIn July 2002, a global budgeting system was imposed on hospitals in Taiwan. This system set a fixed budget for all hospitals within a region but included special provisions that sheltered reimbursements for drug expenditures. We study the size and nature of changes in hospital physicians' use of drugs for outpatient care following this budgetary change and find that drug expenditures for outpatient care increased by 11.7%. Our results suggest that physicians began prescribing more expensive drugs, more drugs, and drugs for longer periods but that these different responses did not all occur at the same time. The overall response was strongest in for‐profit hospitals, but drug‐related decisions changed in all hospital types.
Current status of clinical pharmacy workforce, services and clinical pharmacist recruitment in Ho Chi Minh City, Vietnam
Authors: Nguyen‐Thi Hai‐Yen , Nguyen‐Ngoc Thuy‐Tram , Le Nha Hoang , Le Nghiem Quan , Le Nguyen Dang Tu 
Published: July 2020

SummaryObjectivesClinical pharmacy practices in Vietnam have not been well studied. We aimed to describe clinical pharmacy practices in terms of workforce, activities and the recruitment demand for clinical pharmacists (CPs) in hospitals.MethodsA cross‐sectional survey was conducted, and 123 questionnaires were distributed to Heads/Deputy heads of Pharmacy department and Boards of directors in all of hospitals in Ho Chi Minh City, Vietnam between August 2018 and June 2019.ResultsThere were 187 CPs in 79 participating hospitals, whereas the ratio of CPs per 100 patient beds was 0.67. The median number of CPs was 2 (1–4), with a significantly low median full time equivalent [0.4 (1, 2)]. The income of CPs was significantly low. Antibiotics were the most common medications that CPs discussed with physicians (93.06%). Interventions commonly performed by CPs were “Checking drug interactions” (77.78%), “Counseling physicians about the route of administration” (61.11%), “Checking drug allergies” (51.39%). The median number of CPs needed to recruit according to Heads/Deputy heads of Pharmacy Department and Boards of directors was 2 (1–3) and 2 (1–3.5), respectively.ConclusionThe shortage of CPs, which was likely attributable to low income, might lead to numerous obstacles for delivering comprehensive healthcare services. Thus, the hospital recruitment strategies should focus on salary and benefits to attract more CPs, especially those with postgraduate degree.
Analysis of second law on Eyring‐Powell nanoliquid flow in a vertical microchannel considering magnetic field and convective boundary
Authors: Sindhu Sundar , Gireesha Bijjanal Jayanna 
Published: July 2020

AbstractStudies related to enhancing heat transfer has attained much attention of researchers to avail optimized heat‐transfer devices. High viscous fluids are of great importance as they are widely used in petroleum products, organic chemistry, coating, printing, and so forth. In this study, heat transfer mechanism driven by Eyring‐Powell nanoliquid flow in a vertical microchannel is examined. Impact of considering buoyancy force, magnetic field, and convective boundary on the thermal system is demonstrated. The modeled nondimensional equations are computed by using the Runge‐Kutta‐Fehlberg method. The vital roles of thermophoresis and Brownian motion are discussed in detail. The significance of second law analysis for thermal systems is presented. The causes of irreversibilities in a microchannel due to Eyring‐Powell nanoliquid flow is also demonstrated in the current research study. The upshots of the current investigations are visualized through graphical elucidation. It is established that minimization of entropy generation can be achieved by enhancing the mechanism of thermophoresis. The convective boundary helps in transmitting heat from the thermal system to the ambience hence the lower thermal field is attained.
Beyond Thresholds: A Holistic Approach to Impact Assessment Is Needed to Enable Accurate Predictions of Environmental Risk from Oil Spills
Authors: Hook Sharon E 
Published: July 2020

Abstract
The risk assessment for the environmental impact of oil spills in Australia is often conducted in part using a combination of spill mapping and toxicological thresholds derived from laboratory studies. While this process is useful in planning operational responses, such as where to position equipment stockpiles and whether to disperse oil, and can be used to identify areas near the spill site where impacts are likely to occur, it cannot accurately predict the environmental consequences of an oil spill or the ecosystem recovery times. Evidence of this disconnect between model predictions and observed impacts is the lack of a profound effect of the Deepwater Horizon wellhead blowout on recruitment to fisheries in the northern Gulf of Mexico, contrary to the predictions made in the Natural Resources Damage Assessment and despite the occurrence of impacts of the spill on marine mammals, marshes, and deep water ecosystems. The incongruity between predictions made with the current approach using threshold monitoring and impacts measured in the field results from some of the assumptions included in the oil spill models. The incorrect assumptions include that toxicity is acute, results from dissolved phase exposure, and would be readily reversible. The toxicity tests from which threshold models are derived use members of the ecosystem that are easily studied in the lab but may not represent the ecosystem as a whole. The test species are typically highly abundant plankton or planktonic life stages, and they have life histories that account for rapid changes in environmental conditions. As a consequence, these organisms recover quickly from an oil spill. The interdependence of ecosystem components, including the reliance of organisms on their microbiomes, is often overlooked. Additional research to assess these data gaps conducted using economically and ecologically relevant species, especially in Australia and other understudied areas of the world, and the use of population dynamic models, will improve the accuracy of environmental risk assessment for oil spills. Integr Environ Assess Manag 2020;16:813–830. © 2020 SETAC
Macrofinancial linkages in Europe: Evidence from quantile local projections
Authors: Stolbov Mikhail , Shchepeleva Maria 
Published: July 2020

AbstractThe paper investigates macrofinancial linkages in the sample of 16 European economies over January 1997–December 2019 from a new twofold perspective. First, we put a particular emphasis on the role of news‐based sentiment measures in these relationships, that is, economic policy uncertainty and global geopolitical risk. Second, we pursue a hybrid econometric approach to capture a presumably nonlinear nature of these linkages by building on different quantiles of the data series and estimating impulse responses from smooth local projections (Barnichon and Brownlees, Review of Economics and Statistics, 101(3), 522–530, 2019). Our results legitimize such approach as the number of statistically significant impulse responses based on this approach is skewed towards upper (75th and 90th) quantiles. We find that global economic policy uncertainty index dampens the growth rates of industrial production in Austria, France, Italy, Luxembourg and Slovakia, which calls for specific measures to mitigate this adverse effect at the national level, for example, by curtailing yellow journalism, populist ideas and disbeliefs. However, there is only minor evidence for the relationship running between economic policy uncertainty and financial stress. Global geopolitical risk appears irrelevant in the country‐ and panel‐level analyses. Meanwhile, the VIX index performs a pervasive role in undermining industrial production and increasing economic policy uncertainty in Europe.
Solitary recurrence of prostate cancer surrounded by seminal vesicle/vas deferens‐like epithelium
Authors: Takamori Hajime , Kamba Tomomi , Sumiyoshi Shinji , Tsuzuki Toyonori , Kashima Soki , Yoshino Takayuki , Sano Takeshi , Goto Takayuki , Sawada Atsuro , Akamatsu Shusuke , Kobayashi Takashi , Yamasaki Toshinari , Mizowaki Takashi , Ogawa Osamu , Inoue Takahiro 
Published: July 2020

IntroductionClinical recurrence of prostate cancer after curative treatment with a limited number of metastases is often termed as oligorecurrence. We report a case of solitary recurrence of prostate cancer surrounded by epithelium of the seminal vesicle or vas deferens.Case presentationA 54‐year‐old man diagnosed with localized prostate cancer underwent radiation therapy. Six years later, imaging studies detected a solitary recurrence. We performed metastasectomy, and histopathological examination revealed the metastatic lesion surrounded by the epithelium of the seminal vesicle or vas deferens. Surgical resection achieved a complete biochemical response.ConclusionWe presented with a case of prostate cancer metastasis surrounded by the epithelium of the seminal vesicle or vas deferens.
Cu2+ in liquid ammonia—The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics
Authors: Saputri Wahyu Dita , Pranowo Harno Dwi , Schuler Manuel J. , Hofer Thomas S. 
Published: July 2020

AbstractThe impact of solvent flexibility and electron correlation on the simulation results of Cu2+ in liquid ammonia has been investigated via an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. To achieve this, three different simulation systems were considered in this study, namely Cu2+ in rigid and flexible ammonia at Hartree‐Fock (HF) level of theory, as well as resolution of identity second order Møller‐Plesset (MP2) perturbation theory in the rigid body case. In all cases, a stable octahedral [Cu(NH3)6]2+ complex subject to dynamic Jahn‐Teller distortions without the occurrence of ligand exchange was observed. The Cu2+ − NH3 distance in the first shell agrees well with the experimental and other theoretical data. In all three cases, the structural data shows that the rigid‐body ammonia model in conjunction with the HF level of theory provides accurate data for the first solvation shell, while at the same time, the computational demand and thus the achievable simulation time are much more beneficial. The vibrational analysis of the Cu2+ − NH3 interaction yields similar force constants in the three investigated systems indicating that there is no distinct difference on the dynamical properties of the first solvation shell. In addition to the QMCF MD simulations, a number of natural bond orbital (NBO) analyses were carried out, confirming the strong electrostatic character of the Cu2+ − NH3 interaction.
Free‐energy calculations of the host–guest association in grafted supramolecular assemblies
Authors: Garnier Ludovic , Bonal Christine , Malfreyt Patrice 
Published: July 2020

AbstractHerein, we investigate the impact of grafting macrocyclic hosts with hydrophobic cavities onto a gold surface on the association with a guest molecule of particular importance to applications for molecular machines. We establish that the increase of the grafted alkyl chain length and number of anchor points strengthens the binding of the guest with the β‐cyclodextrin host. This is the opposite effect with the p‐sulfonatocalix[4]arene host for which the grafting considerably reduces the strength of the host–guest association. The structural and thermodynamic characterizations, carried out with free energy simulations, are combined to rationalize the differences in the association process in both heterogeneous and homogeneous conditions.
Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers
Authors: Mashkovtsev Denis , Mizukami Wataru , Korchowiec Jacek , Stachowicz‐Kuśnierz Anna , Aoki Yuriko 
Published: July 2020

AbstractThe elongation method with intermediate mechanical and electrostatic embedding (ELG‐IMEE) is proposed. The electrostatic embedding uses atomic charges generated by a charge sensitivity analysis (CSA) method and parameterized for three different population analyses, namely, the Merz–Singh–Kollman scheme, the charge model 5, and the atomic polar tensor. The obtained CSA models were tested on two model systems. Test calculations show that the electrostatic embedding provides several times of decrease in the difference of energies of testing and reference calculations in comparison with the conventional elongation approach (ELG). The mechanical embedding is implemented in a combination of the conventional elongation method and the ONIOM approach. Moreover, it was demonstrated that the geometry optimization with the ELG‐IMEE reduces the errors in the optimized structures by about one order in root‐mean‐square deviation, when compared to ELG.
Interatomic exchange‐correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case
Authors: Anisimov Aleksei A. , Ananyev Ivan V. 
Published: July 2020

AbstractThe potential relations between the measure of topological interatomic bonding—integrals of electron density with respect to internuclear axis over the corresponding quantum theory of atoms in molecules (QTAIM)‐defined interatomic surface (IAS)—and interatomic exchange‐correlation contributions from the interacting quantum atoms approach are discussed. The quantum chemical computations of 38 equilibrium diatomic systems at different levels of theory (HF, MP2, MP4SDQ, and CCSD) are invoked to support abstract considerations. Parameters of excellent correlations between IAS integrals and interatomic exchange‐correlation energy are found by the optimization. The performance of these trends depends on the accuracy of the electronic correlation treatment. The resulting trends are a unique feature of equilibrium states, whereas more complicated dependencies are explored for several systems at non‐equilibrium conditions. The relations of established trends with other IAS‐based estimations of strength of bonding interactions between topological atoms and issues explored for multiatomic systems are briefly discussed.