bluuebunny/crossref_metadata_2025_split huggingface dataset:
An investigation on the structure, spectroscopy, and thermodynamic aspects of clusters: A combined Parallel tempering and DFT based study
Authors: Ghorai Sankar , Naskar Pulak , Chaudhury Pinaki 
Published: June 2020

AbstractThe problem of identifying low‐energy structures of (n = 1‐6) was investigated, and the evaluation of important properties like heat capacity, solvation energy, and vertical detachment energy for each of the clusters was carried out. The problem was handled at two different theoretical levels. First, an adequately chosen empirical potential energy surface was used to account for the major interactions between the constituents of the cluster studied. Once the surface was chosen, the Parallel tempering algorithm was employed to search out the low‐energy critical points on this surface, which gave geometries at this level. To refine the structures further, these pre‐optimized structures were used as inputs for quantum chemical evaluation to complete the final refinement. To check whether the structures found were reasonable, sensitive properties like heat capacity, solvation energy, and vertical detachment energy were calculated. Then, an effort was made to understand and explain the variations in these properties with change in the cluster size. To understand the process of cluster formation further, thermodynamic aspects like △H (298.15 K), △G (298.15 K), and heat capacity (Cv) changes were also evaluated. Infrared spectroscopic features were also studied to see whether the introduction of the ion caused reasonable shifts compared to a pure water cluster.
Evidence for protein misfolding in the presence of nanoplastics
Authors: Hollóczki Oldamur 
Published: June 2020

AbstractThe possible effect of plastic nanoparticles of waste origin on biological systems is still unclear and could pose a severe threat. Model studies at the molecular level are urgently needed in order to help reveal the interplay between these particles and biological systems, and thereby to indicate the direction of further research. In the present study, simulated annealing molecular dynamics is adjusted and applied to generate an array of conformations for a sample peptide oligoalanine possibly binding to polyethylene and nylon 6,6 nanoplastics. The resulting structures, with a diameter of up to 5 nm, were investigated with the aid of static quantum chemical calculations. The obtained data unequivocally show that both plastic nanoparticles influence the relative stability of α‐helix, β‐hairpin, and other conformations strongly. Polyethylene nanoparticle increases the stability of the helical foldamer. Nylon 6,6 nanoplastic offers strong plastic‐peptide interactions on its surface, making the unfolding of the peptide thermodynamically highly favorable. These results further underscore that nanoplastics can do significant molecular‐level damage to living organisms via facilitating the misfolding and denaturation of proteins. Furthermore, it is apparent that plastics can have very different effects on living matter depending upon their composition, and hence experiments with any single kind of plastics (eg, polystyrene) should not be considered generally valid for all nanoplastics.
A comparison between fatty acid methyl ester profiling methods (PLFA and EL‐FAME) as soil health indicators
Authors: Li Chenhui , Cano Amanda , Acosta‐Martinez Veronica , Veum Kristen S. , Moore‐Kucera Jennifer 
Published: June 2020

AbstractFatty acid methyl ester (FAME) profiling for characterizing microbial community composition typically is conducted via phospholipid fatty acid (PLFA) or ester‐linked fatty acid methyl ester (EL‐FAME) methods. As soil health assessments aim to be utilized across the nation and globe, the robust measurement and interpretation of microbial communities across a range of soils and environments will be necessary. This study compared PLFA and EL‐FAME methods for detecting and interpreting profiles of microbial community composition in croplands across a wide geographic area using a total of 172 soil samples from 14 states representing a wide range of soil properties. Overall, PLFA and EL‐FAME provided comparable biomarkers in terms of microbial community composition. The Spearman's Rank correlation test showed positive correlations (r = 0.37–0.71) between PLFA and EL‐FAME methods for absolute abundance of total FAME and individual microbial groups including fungi (saprophytic fungi [SF], arbuscular mycorrhizal fungi [AMF], and general fungi [F]) and all bacterial groups (Gram positive [GMP], Gram negative [GMN], and Actinobacteria). In both methods, a common set of fatty acids were influential in differentiating samples. The main differences in biomarker abundances between the two methods were that fungal and Actinobacteria biomarkers (e.g., 16:1ω5c [AMF], 18:1ω9c [F], 18:3ω6c [F], and 10Me16:0 [Actinobacteria]) were more abundant or critical in EL‐FAME profiling (large variation among soil samples and sensitive to soil properties), but bacterial biomarkers such as i15:0 (GMP), 16:1ω7c (GMN), 18:1ω7c (GMN), and cy19:0ω7c (GMN) were more dominant and responsive to soil properties in PLFA profiling. The practical advantages of EL‐FAME are lower cost and simpler methodology. Although both methods produced similar microbial profile abundances for important microbial markers, PLFA was more sensitive to the wide range of soil chemical properties in this sample set including pH, clay content, soil organic matter, and active carbon.
High‐Performance Al/PDMS TENG with Novel Complex Morphology of Two‐Height Microneedles Array for High‐Sensitivity Force‐Sensor and Self‐Powered Application
Authors: Ke Kai‐Hong , Chung Chen‐Kuei 
Published: June 2020

AbstractTriboelectric nanogenerators (TENGs) are widely applied to self‐powered devices and force sensors. TENGs consist of the electrode‐layer frequently made of high‐cost conductors (Ag, Au, ITO) and the tribo‐layer of rigid negative‐triboelectricity fluoropolymers (PTFE, FEP). The surface morpholoy is studied for enhancing performance. Here, a high‐performance Al/PDMS‐TENG is proposed with a complex morphology of overlapped deep two‐height microneedles (OL‐DTH‐MN) fabricated by the integrated process of low‐cost CO2 laser ablation and PDMS casting for self‐powered devices and high‐sensitivity force/pressure sensors. The high open‐circuit voltage and short‐circuit current of the OL‐DTH‐MN‐TENG are 167 V and 129.3 µA. Also, the sensitivity of the force/pressure sensor of the OL‐DTH‐MN‐TENG is very high, 1.03 V N−1 and about 3.11 V kPa−1, at an area of 30 cm2 that is much higher than the sensitivity of about 0.18–0.414 V N−1 and 0.013–0.29 V kPa−1 of conventional TENG sensors. Meanwhile, the high‐performance OL‐DTH‐MN‐TENG not only exhibits the energy storage capability of charging a 0.1 µF capacitor to 2.75 V at 1.19 s, to maximum 3.22 V, but also activates various self‐powered devices including lighting colorful 226 LEDs connected in series, the “2020‐ME‐NCKU” advertising board, a calculator and a temperature sensor. Numerical simulation is also performed to support the experiments.
Dendritic Cell‐Inspired Designed Architectures toward Highly Efficient Electrocatalysts for Nitrate Reduction Reaction
Authors: Xu Hui , Wu Jing , Luo Wei , Li Qin , Zhang Weixian , Yang Jianping 
Published: June 2020

AbstractElectrocatalysis for nitrate reduction reaction (NRR) has recently been recognized as a promising technology to convert nitrate to nitrogen. Catalyst support plays an important role in electrocatalytic process. Although porous carbon and metal oxides are considered as common supports for metal‐based catalysts, fabrication of such architecture with high electric conductivity, uniform dispersion of nanoparticles, and long‐term catalytic stability through a simple and feasible approach still remains a significant challenge. Herein, inspired by the signal transfer mode of dendritic cell, an all‐carbon dendritic cell‐like (DCL) architecture comprising mesoporous carbon spheres (MCS) connected by tethered carbon nanotubes (CNTs) with CuPd nanoparticles dispersed throughout (CuPd@DCL‐MCS/CNTs) is reported. An impressive removal capacity as high as 22 500 mg N g−1 CuPd (≈12 times superior to Fe‐based catalysts), high nitrate conversion (>95%) and nitrogen selectivity (>95%) are achieved under a low initial concentration of nitrate (100 mg L−1) when using an optimized‐NRR electrocatalyst (4CuPd@DCL‐MCS/CNTs). Remarkably, nitrate conversion and nitrogen selectivity are both close to 100% in an ultralow concentration of 10 mg L−1, meeting drinking water standard. The present work not only provides high electrocatalytic performance for NRR but also introduces new inspiration for the preparation of other DCL‐based architectures.
Cellular Interactions of Liposomes and PISA Nanoparticles during Human Blood Flow in a Microvascular Network
Authors: Vu Mai N. , Kelly Hannah G. , Wheatley Adam K. , Peng Scott , Pilkington Emily H. , Veldhuis Nicholas A. , Davis Thomas P. , Kent Stephen J. , Truong Nghia P. 
Published: June 2020

AbstractA key concept in nanomedicine is encapsulating therapeutic or diagnostic agents inside nanoparticles to prolong blood circulation time and to enhance interactions with targeted cells. During circulation and depending on the selected application (e.g., cancer drug delivery or immune modulators), nanoparticles are required to possess low or high interactions with cells in human blood and blood vessels to minimize side effects or maximize delivery efficiency. However, analysis of cellular interactions in blood vessels is challenging and is not yet realized due to the diverse components of human blood and hemodynamic flow in blood vessels. Here, the first comprehensive method to analyze cellular interactions of both synthetic and commercially available nanoparticles under human blood flow conditions in a microvascular network is developed. Importantly, this method allows to unravel the complex interplay of size, charge, and type of nanoparticles on their cellular associations under the dynamic flow of human blood. This method offers a unique platform to study complex interactions of any type of nanoparticles in human blood flow conditions and serves as a useful guideline for the rational design of liposomes and polymer nanoparticles for diverse applications in nanomedicine.
The epidemiological investigation of co‐infection of major respiratory bacteria with pseudorabies virus in intensive pig farms in China
Authors: Yu Xuexiang , Sun Qi , Ku Xugang , He Dongxian , Li Zhonghua , Ghonaim Ahmed H , Fan Shengxian , He Qigai 
Published: June 2020

AbstractPorcine respiratory disease complex (PRDC), a respiratory disease caused by a variety of factors, is one of the most common problems in the intensive pig farms. To investigate the mixed infection incidence of wild‐type pseudorabies virus (WT PRV) and respiratory bacteria, a total of 1,293 clinical samples were collected from pigs with typical respiratory signs from 14 different provinces of China from September 2016 to February 2018. The WT PRV was detected by ELISA targeting gE antibody while the bacteria were detected by bacterial isolation and serotyping by PCR. The results revealed that the detection rate of A. pleuropneumoniae and B. bronchiseptica infection associated with WT PRV infection were 6.30% and 15.99%, respectively, which were significantly higher than those without WT PRV infection (3.41% and 4.41%) at the farm level (p < .05). There were no significant differences in the detection rate of H. parasuis, S. suis or P. multocida between WT PRV positive and negative farms (p > .05). However, the detection rate of attenuated H. parasuis and S. suis strains were 68.19% and 64.75%, respectively, in WT PRV infected farms, which were significantly higher than those (41.56% and 52.25%) in WT PRV free farms (p < .05). The prevalent serotypes of H. parasuis‐5/12 and S. suis‐2 were also investigated by multiplex PCR. These results indicated that the presence of WT PRV increased the chance of bacterial infection and the number of pathogenic strains in the respiratory system of pigs. Therefore, the eradication of pseudorabies is an effective approach to prevent and control the bacterial respiratory diseases in the intensive pig farms in China.
Expression of platelet‐derived growth factor receptor‐α/ß, vascular endothelial growth factor receptor‐2, c‐Abl, and c‐Kit in canine granulomatous meningoencephalitis and necrotizing encephalitis
Authors: Song Joong‐Hyun , Yu Do‐Hyeon , Hwang Tae‐Sung , Seung Byung‐Joon , Sur Jung‐Hyang , Kim Young Joo , Jung Dong‐In 
Published: June 2020

AbstractBackgroundGiven the active research on targeted therapy using tyrosine kinase (TK) inhibitors (TKIs) in the field of oncology, further studies have recently been conducted to evaluate their use in autoimmune disorders. Based on immunological investigations, previous studies have suggested that granulomatous meningoencephalomyelitis (GME) and necrotizing encephalomyelitis (NE) are similar to multiple sclerosis (MS), which is a human autoimmune demyelinating central nervous system disease.ObjectivesConsidering this perspective, we hypothesized that canine GME and NE have significant expression of one or more TKs, which are associated with human MS pathogenesis.MethodsTo determine the possible use of conventional multi‐targeted TKIs as a treatment for canine GME and NE, we characterized the immunohistochemical expression of platelet‐derived growth factor receptor (PDGFR)‐α, PDGFR‐ß, vascular endothelial growth factor receptor (VEGFR)‐2, c‐Abl and c‐Kit in GME and NE samples.ResultsHistological samples from four dogs with GME and three with NE were retrieved. All samples stained positive for PDGFR‐ß (7/7 [100%]). PDGFR‐α and c‐Kit were expressed in 3/7 (42.8%) samples each. c‐Abl was identified in 2/7 (28.5%) samples; no sample showed VEGFR‐2 (0%) expression. Co‐expression of TKs was identified in 6/7 (85.7%) dogs.ConclusionsAll samples were positive for at least one or more of PDGFR‐α, PDGFR‐ß, c‐Kit and c‐Abl, which are known as the target TKs of conventional multi‐targeted TKIs. Their presence does suggest that these TKs may play a role in the pathogenesis of GME and NE. Therefore, multi‐targeted TKIs may provide benefits in the treatment of canine GME and NE by suppressing the activity of these TKs.
Well‐scaled, a‐posteriori error estimation for model order reduction of large second‐order mechanical systems
Authors: Grunert Dennis , Fehr Jörg , Haasdonk Bernard 
Published: June 2020

AbstractModel Order Reduction is used to vastly speed up simulations but it also introduces an error to the simulation results, which needs to be controlled. The a‐posteriori error estimator of Ruiner et al. for second‐order systems, which is based on the residual, has the advantage of having provable upper bounds and being usable independently of the reduction method. Nevertheless a bottleneck is found in the offline phase, making it unusable for larger models. We use the spectral theorem, power series expansions, monotonicity properties, and self‐tailored algorithms to largely speed up the offline phase by one polynomial order both in terms of computation time as well as storage complexity. All properties are proven rigorously. This eliminates the aforementioned bottleneck. Hence, the error estimator of Ruiner et al. can finally be used for large, linear, second‐order mechanical systems reduced by any model reduction method based on Petrov–Galerkin reduction. The examples show speedups of up to 28.000 and the ability to compute much larger systems with a fixed amount of memory.
Tumor-dose-rate variations during robotic radiosurgery of oligo and multiple brain metastases
Authors: Wilhelm Maria-Lisa , Chan Mark K. H. , Abel Benedikt , Cremers Florian , Siebert Frank-Andre , Wurster Stefan , Krug David , Wolff Robert , Dunst Jürgen , Hildebrandt Guido , Schweikard Achim , Rades Dirk , Ernst Floris , Blanck Oliver 
Published: June 2020

Abstract
Purpose
For step-and-shoot robotic stereotactic radiosurgery (SRS) the dose delivered over time, called local tumor-dose-rate (TDR), may strongly vary during treatment of multiple lesions. The authors sought to evaluate technical parameters influencing TDR and correlate TDR to clinical outcome.

Material and methods
A total of 23 patients with 162 oligo (1–3) and multiple (>3) brain metastases (OBM/MBM) treated in 33 SRS sessions were retrospectively analyzed. Median PTV were 0.11 cc (0.01–6.36 cc) and 0.50 cc (0.12–3.68 cc) for OBM and MBM, respectively. Prescription dose ranged from 16 to 20 Gy prescribed to the median 70% isodose line. The maximum dose-rate for planning target volume (PTV) percentage p in time span s during treatment (TDRs,p) was calculated for various p and s based on treatment log files and in-house software.

Results
TDR60min,98% was 0.30 Gy/min (0.23–0.87 Gy/min) for OBM and 0.22 Gy/min (0.12–0.63 Gy/min) for MBM, respectively, and increased by 0.03 Gy/min per prescribed Gy. TDR60min,98% strongly correlated with treatment time (ρ = −0.717, p < 0.001), monitor units (MU) (ρ = −0.767, p < 0.001), number of beams (ρ = −0.755, p < 0.001) and beam directions (ρ = −0.685, p < 0.001) as well as lesions treated per collimator (ρ = −0.708, P < 0.001). Median overall survival (OS) was 20 months and 1‑ and 2‑year local control (LC) was 98.8% and 90.3%, respectively. LC did not correlate with any TDR, but tumor response (partial response [PR] or complete response [CR]) correlated with all TDR in univariate analysis (e.g., TDR60min,98%: hazard ration [HR] = 0.974, confidence interval [CI] = 0.952–0.996, p = 0.019). In multivariate analysis only concomitant targeted therapy or immunotherapy and breast cancer tumor histology remained a significant factor for tumor response. Local grade ≥2 radiation-induced tissue reactions were noted in 26.3% (OBM) and 5.2% (MBM), respectively, mainly influenced by tumor volume (p < 0.001).

Conclusions
Large TDR variations are noted during MBM-SRS which mainly arise from prolonged treatment times. Clinically, low TDR corresponded with decreased local tumor responses, although the main influencing factor was concomitant medication.
Traumatic myositis ossificans: multifocal lesions suggesting malignancy on FDG-PET/CT—a case report
Authors: Sasaki Miho , Hotokezaka Yuka , Ideguchi Reiko , Uetani Masataka , Fujita Shuichi 
Published: June 2020

AbstractMyositis ossificans (MO) is a benign soft-tissue lesion characterized by the heterotopic formation of the bone in skeletal muscles, usually due to trauma. MO is occasionally difficult to diagnose because of its clinical and radiological similarities with malignancy. We report a case of traumatic MO (TMO) in the masseter and brachial muscles of a 37-year-old man who presented with painless swelling in the left cheek and severe trismus. Due to the absence of a traumatic history at the first consultation and identification of a tumorous lesion in the left masseter muscle by magnetic resonance imaging (MRI), the lesion was suspected to be a malignant tumor. Subsequently, 18F-fluorodeoxyglucose positron-emission tomography/computed tomography (FDG-PET/CT) showed multiple regions of high FDG uptake across the whole body, suggestive of multiple metastases or other systemic diseases. However, intramuscular calcifications were also observed in the left masseter and brachial muscles, overlapping the areas with high FDG uptake. Moreover, multiple fractures were seen in the rib and lumbar spine, also overlapping the areas with high FDG uptake. Based on these imaging findings, along with a history of jet-ski trauma, TMO was suspected. The left cheek mass was surgically excised and histologically diagnosed as TMO. In this case report, FDG-PET/CT could detect multiple TMOs across the whole body. To the best of our knowledge, cases of multiple TMOs located far apart in different muscles are rare, and this may be the first report.
A comprehensive study of structural and optical properties of ZnO bulk crystals and polycrystalline films grown by sol-gel method
Authors: Nowak Ewelina , Szybowicz Miroslaw , Stachowiak Alicja , Koczorowski Wojciech , Schulz Detlev , Paprocki Kazimierz , Fabisiak Kazimierz , Los Szymon 
Published: June 2020

AbstractThe presented article concerns the comparison between two different zinc-oxide structures - bulk crystals and polycrystalline thin films. Bulk crystals were grown by a Bridgman method. For thin-film production, a sol-gel spin-coated method was chosen. A part of thin layers samples was annealed in 600 $$^{o}$$

o

C to induce recrystallization. The morphological and structural properties of all samples were investigated using various microscopy techniques, X-ray diffraction, and Raman spectroscopy. Confocal and scanning electron microscopy, as well as XRD, was used to estimate the influence of the recrystallization process on the morphology of the samples. The Raman vibrations in different scattering geometries were determined using polarized Raman spectra. What is more, in the case of the non-annealed sol-gel layer, the localized reorientation of crystallites was observed, using Raman microscopy. The morphology of the samples was compared to their optical properties, which were investigated by exploiting UV-Vis absorption and photoluminescence spectroscopy. Absorption spectroscopy allowed us to estimate the energy bandgap for different types of ZnO layers and to compare the values obtained for the ZnO crystal structure obtained by the Bridgman method. The photoluminescence and Raman spectroscopy were used to determine the possible defects correlated with the growth conditions.
Association of 25-hydroxy vitamin D level with the blood pressure response to a maximum exercise test among professional indoor athletes
Authors: Bauer Pascal , Kraushaar Lutz , Dörr Oliver , Bauer Timm , Nef Holger , Hamm Christian W. , Most Astrid 
Published: June 2020

Abstract
Purpose
Low vitamin D levels have been associated with elevated blood pressure (BP) in the general population. However, whether there is an association of vitamin D insufficiency with BP changes during maximum exercise in athletes is currently unclear.

Methods
A total of 120 male professional indoor athletes (age 26 ± 5 years) were examined. BP was measured at rest and during a graded cycling test. We assessed the BP response (BPR) during maximum exercise and the respective load. BP and BPR (peak-baseline BP) were analysed with respect to 25-OH vitamin D levels, with levels < 30 ng/mL defining vitamin D insufficiency.

Results
35 athletes were classified as being vitamin D insufficient. BP was not different between sufficient and insufficient vitamin D groups (122 ± 10/75 ± 7 vs. 120 ± 12/77 ± 9 mmHg). At maximum exercise, however, systolic BP (198 ± 17 vs. 189 ± 19, p = 0.026) and the pulse pressure (118 ± 18 vs. 109 ± 21 mmHg, p = 0.021) were higher in the sufficient group; the BPR was not different between groups (76 ± 20/5 ± 6 vs. 69 ± 22/3 ± 6 mmHg, p = 0.103). Athletes with sufficient levels had a higher maximum power output (3.99 ± 0.82 vs. 3.58 ± 0.78 W/kg, p = 0.015) and achieved higher workloads (367 ± 78 vs. 333 ± 80 W, p = 0.003). The workload-adjusted BPR (maximum systolic BP/MPO) was not different between athletes with sufficient and insufficient vitamin D levels (51 ± 10 vs. 56 ± 14 mmHg × kg/W, p = 0.079).

Conclusion
Athletes with sufficient vitamin D achieved a higher maximum systolic BP and a higher maximum power output. The workload-adjusted BPR was not different between groups, which suggests that this finding reflects a better performance of athletes with sufficient vitamin D.