bluuebunny/crossref_metadata_2025_split huggingface dataset:
Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models
Authors: Hutcheson Anders , Paul Alexander Christian , Myhre Rolf H. , Koch Henrik , Høyvik Ida‐Marie 
Published: May 2021

AbstractIn this article, we use two extensively studied systems, a retinal model system and azobenzene, to explore the use of coupled cluster models for describing ground and singlet excited state potential energy surfaces of photoswitchable systems. While not being suitable for describing nuclear dynamics of photoisomerization, coupled cluster models have useful attributes, such as the inclusion of dynamical correlation, their black box nature, and the systematic improvement offered by truncation level. Results for the studied systems show that when triple excitations (here through the CC3 model) are included, ground and excited state potential energy surfaces for isomerization paths may reliably be generated, also for states of doubly excited character. For ground state equilibrium cis‐ and trans‐azobenzene, the molecular geometry and basis set is seen to significantly impact the vertical excitation energies for the two lowest excited states. Efficient implementations of coupled cluster models can therefore constitute valuable tools for investigating photoswitchable systems and can be used for preliminary black box studies to gather information before more complicated excited state dynamics approaches are pursued.
Enhanced photovoltaic performance of dye‐sensitized solar cell based on ZnO nanoparticles and ZnO/graphene nanocomposites
Authors: Yousif Qahtan A. , Mahdi Khudhair Mohammed , Alshamsi Hassan Abbas 
Published: May 2021

AbstractFor clean, inexpensive, and renewable power source, dye‐sensitized solar cell (DSSC) has attracted more attention in recent decades. DSSC faces various challenges that lead scientists to further research. In this study, the efficiency of DSSC was improved through the development of a new ZnO nanoparticles and ZnO/graphene nanocomposite as a photoanode electrode and poly(3,4‐ethylenedioxythiophene) (PEDOT), PEDOT/multi wall carbon nanotube (MWCNT), and Pt as a counter electrode. Synthesized samples were characterized by field emission scanning electron microscopy, X‐ray powder diffraction, diffuse reflectance spectroscopy, brunauer emmett teller (BET)‐barrett joyner halenda (BJH), and ultraviolet–visible spectroscopy (UV–Vis) spectroscopy. Various DSSC with different photoanode and counter electrode were fabricated in this study. Results showed that graphene has much impact on the performance of DSSC. ZnO/graphene and Pt‐based solar cell showed an open circuit voltage of 0.78 V and the fill factor 0.75 and 11.53 conversion efficiency under the one sunlight irradiation. For the ZnO/graphene and PEDOT/MWCNT case, open circuit voltage of 0.65 V and the fill factor 0.83 and 5.542 conversion efficiency was measured.
Dysregulation of Rnf 213 gene contributes to T cell response via antigen uptake, processing, and presentation
Authors: Tashiro Ryosuke , Niizuma Kuniyasu , Kasamatsu Jun , Okuyama Yuko , Rashad Sherif , Kikuchi Atsuo , Fujimura Miki , Kure Shigeo , Ishii Naoto , Tominaga Teiji 
Published: May 2021

AbstractGrowing evidence suggest the association between Moyamoya disease (MMD) and immune systems, such as antigen presenting cells in particular. Rnf213 gene, a susceptibility gene for MMD, is highly expressed in immune tissues, however, its function remains unclear. In addition, the physiological role of RNF213 gene polymorphism c.14576G > A (rs112735431), susceptibility variant for MMD, is also poorly understood. By studying Rnf213‐knockout (Rnf213‐KO) mice with deletion of largest exon32 and Rnf213‐knockin (Rnf213‐KI) mice with insertion of single‐nucleotide polymorphism corresponding to c.14576G > A mutation in MMD patients, we aimed to investigate the role of RNF213 in dendritic cell development, and antigen processing and presentation. First, we found a high level of Rnf213 gene expression in conventional DCs and monocytes. Second, flow cytometric and confocal microscopic analysis revealed ovalbumin protein‐pulsed Rnf213‐KO and Rnf213‐KI DCs showed impaired antigen uptake, proteolysis and reduced numbers of endosomes and lysosomes, and thereby failed to activate and proliferate antigen‐specific T cells efficiently. In addition, Rnf213‐KI DCs showed a similar phenotype to that of Rnf213‐KO BMDCs. In conclusion, our findings suggest the critical role of RNF213 in antigen uptake, processing and presentation.
An assessment of the analytical performance of non‐invasive prenatal testing (NIPT) in detecting sex chromosome aneuploidies: 34,717‐patient sample in a single prenatal diagnosis Centre in China
Authors: Luo Yanmei , Hu Huamei , Zhang Rong , Ma Yongyi , Pan Yan , Long Yang , Hu Bin , Yao Hong , Liang Zhiqing 
Published: May 2021

AbstractObjectiveThe present study aimed to evaluate the efficacy of a non‐invasive prenatal test (NIPT) in the detection of the sex chromosome aneuploidies (SCAs) at our prenatal diagnosis centre.MethodsAmong a cohort of 34,717 pregnancies, maternal plasma samples from our prenatal diagnosis centre were subject to analysis of SCAs using NIPT detection. Pregnant women with NIPT positive results of SCAs were recommended to undergo an invasive prenatal diagnosis (i.e. karyotyping and fluorescence in situ hybridization) to validate the prediction value of NIPT.ResultsFrom 34,717 clinical pregnancies, 229 (0.66%) pregnancies were identified with SCAs. Of these, 78 (34.1%) cases were positive for 45,X and 151 (65.9%) cases comprised a sex chromosome trisomy. Of the 229 positive NIPT results, 193 (84.3%) cases had accepted an invasive diagnosis involving karyotyping analysis of the amniotic fluid, which confirmed 67 cases (34.7%) as true positive, as well as 126 cases (65.3%) as false positive. The positive predictive values were 23.07%, 50%, 36% and 27.27% respectively. The remaining 36 (15.7%) cases declined a prenatal diagnosis. The termination rates of 45,X, 47,XXY, 47,XXX and 47,XYY were 20.5%,46%,12.9% and 11.5% respectively.ConclusionsNIPT demonstrated a lower accuracy in predicting monosomy X than sex chromosome trisomies. After invasive testing, the fetal chromosome with 45,X and 47,XXY were terminated more often than those with 47,XXX, 47,XYY. Because NIPT is a screening test, false positive/negative cases exist, and pre‐ and post‐test counselling is essential for informing patients about the benefits and limitations of the test. Confirmatory testing of abnormal results is recommended prenatally or after birth, and the importance of confirmatory testing and benefits of early diagnosis should be addressed.
Declining neutrophil production despite increasing G-CSF levels is associated with chronic inflammation in elderly rhesus macaques
Authors: He Ziyuan , Fahlberg Marissa D , Takahashi Naofumi , Slisarenko Nadia , Rout Namita , Didier Elizabeth S , Kuroda Marcelo J 
Published: May 2021

Abstract
Aging is characterized by a loss of bone marrow hematopoietic tissue, systemic chronic inflammation, and higher susceptibility to infectious and noninfectious diseases. We previously reported the tightly regulated kinetics and massive daily production of neutrophils during homeostasis in adult rhesus macaques aged 3 to 19 yr (equivalent to approximately 10 to 70 yr of age in humans). In the current study, we observed an earlier release of recently dividing neutrophils from bone marrow and greater in-group variability of neutrophil kinetics based on in vivo BrdU labeling in a group of older rhesus macaques of 20–26 yr of age. Comparing neutrophil numbers and circulating cytokine levels in rhesus macaques spanning 2 to 26 yr of age, we found a negative correlation between age and blood neutrophil counts and a positive correlation between age and plasma G-CSF levels. Hierarchic clustering analysis also identified strong associations between G-CSF with the proinflammatory cytokines, IL-1β and MIP-1α. Furthermore, neutrophils from older macaques expressed less myeloperoxidase and comprised higher frequencies of polymorphonuclear myeloid-derived suppressor cells (PMN-MDSCs) compared to the young adult macaques. In summary, we observed an earlier release from bone marrow and a reduced production of neutrophils despite the increased levels of plasma G-CSF, especially in the elderly rhesus macaques. This lower neutrophil production capacity associated with increased production of proinflammatory cytokines as well as an earlier release of less mature neutrophils and PMN-MDSCs may contribute to the chronic inflammation and greater susceptibility to infectious and noninfectious diseases during aging.
Applications of isothermal titration calorimetry in pure and applied research from 2016 to 2020
Authors: Falconer Robert J. , Schuur Boelo , Mittermaier Anthony K. 
Published: May 2021

AbstractThe last 5 years have seen a series of advances in the application of isothermal titration microcalorimetry (ITC) and interpretation of ITC data. ITC has played an invaluable role in understanding multiprotein complex formation including proteolysis‐targeting chimeras (PROTACS), and mitochondrial autophagy receptor Nix interaction with LC3 and GABARAP. It has also helped elucidate complex allosteric communication in protein complexes like trp RNA‐binding attenuation protein (TRAP) complex. Advances in kinetics analysis have enabled the calculation of kinetic rate constants from pre‐existing ITC data sets. Diverse strategies have also been developed to study enzyme kinetics and enzyme‐inhibitor interactions. ITC has also been applied to study small molecule solvent and solute interactions involved in extraction, separation, and purification applications including liquid‐liquid separation and extractive distillation. Diverse applications of ITC have been developed from the analysis of protein instability at different temperatures, determination of enzyme kinetics in suspensions of living cells to the adsorption of uremic toxins from aqueous streams.
Transcranial Magnetic Stimulation for Posttraumatic Stress Disorder and Major Depression: Comparing Commonly Used Clinical Protocols
Authors: Philip Noah S. , Doherty Ryan A. , Faucher Christiana , Aiken Emily , van ‘t Wout‐Frank Mascha 
Published: May 2021

AbstractTranscranial magnetic stimulation (TMS) is increasingly being used to treat posttraumatic stress disorder (PTSD) comorbid with major depressive disorder (MDD). Yet, identifying the most effective stimulation parameters remains an active area of research. We recently reported on the use of 5 Hz TMS to reduce PTSD and MDD symptoms. A recently developed form of TMS, intermittent theta burst stimulation (iTBS), appears noninferior for treating MDD. Because iTBS can be delivered in a fraction of the time, it provides significant logistical advantages; however, evaluations of whether iTBS provides comparable PTSD and MDD symptom reductions are lacking. We performed a retrospective chart review comparing clinical outcomes in veterans with PTSD and MDD who received iTBS (n = 10) with a matched cohort that received 5‐Hz TMS (n = 10). Symptoms were evaluated using self‐reported rating scales at baseline and every five treatments for up to 30 sessions. Both protocols were safe and reduced symptoms, ps < .001, but veterans who received iTBS reported poorer outcomes. These results were observed using mixed‐model analyses, Group x Time interaction: p = .011, and effect sizes, where 5 Hz TMS demonstrated superior PTSD and MDD symptom improvement, ds = 1.81 and 1.51, respectively, versus iTBS, ds = 0.63 and 0.88, respectively. Data from prior controlled trials of iTBS, with increased stimulation exposure, have appeared to provide comparable clinical outcomes compared with 5 Hz TMS. Prospective and controlled comparisons are required; however, the present findings provide important information for clinicians using TMS to treat these commonly comorbid disorders.
Astragaloside alleviates alcoholic fatty liver disease by suppressing oxidative stress
Authors: Jiang Zhi‐Bin , Gao Jie , Chai Yi‐Hui , Li Wen , Luo Yun‐Feng , Chen Yun‐Zhi 
Published: May 2021

AbstractAlcoholic fatty liver disease (AFLD) is the most common liver disease and can progress to fatal liver cirrhosis and carcinoma, affecting millions of patients worldwide. The functions of astragaloside on the cardiovascular system have been elucidated. However, its role in AFLD is unclear. Ethanol‐treated AML‐12 cells were used as a cell model of alcoholic fatty liver. Real‐time quantitative reverse transcription‐PCR and Western blotting detected genes and proteins expressions. Reactive oxygen species (ROS), triglyceride, total cholesterol, low‐density lipoprotein, albumin, ferritin, bilirubin, superoxide dismutase, aspartate aminotransferase (AST), and alanine aminotransferase (ALT) were examined using commercial kits. Lipid accumulation was assessed by Oil red O staining. MTT and flow cytometry measured cell viability and apoptosis. JC‐1 was used to analyze mitochondrial membrane potential. A rat model of AFLD was established by treating rats with ethanol. Astragaloside suppressed ethanol‐induced lipid accumulation, oxidative stress, and the production of AST and ALT in AML‐12 cells. Ethanol induced TNF‐α and reduced IL‐10 expression, which were reversed by astragaloside. Ethanol promoted Bax expression and cytochrome C release and inhibited Bcl‐2 and ATP expression. Astragaloside hampered these apoptosis effects in AML‐12 cells. Impaired mitochondrial membrane potential was recovered by astragaloside. However, all these astragaloside‐mediated beneficial effects were abolished by the ROS inducer pyocyanin. Ethanol‐induced activation of NF‐κB signaling was suppressed by astragaloside in vitro and in vivo, suggesting that astragaloside inhibited oxidative stress by suppressing the activation of NF‐κB signaling, thus improving liver function and alleviating AFLD in rats. Our study elucidates the pharmacological mechanism of astragaloside and provides potential therapeutic strategies for AFLD.
Efficacy of sacral neuromodulation and percutaneous tibial nerve stimulation in the treatment of chronic nonobstructive urinary retention: A systematic review
Authors: Ho Felicia Ching Siew , He Carl , Yao Henry Han‐I , O'Connell Helen E. , Gani Johan 
Published: May 2021

AbstractAimThe aim of this systematic review is to provide an updated report on the efficacy and complications of sacral neuromodulation (SNM) and percutaneous tibial nerve stimulation (PTNS) in the treatment of chronic nonobstructive urinary retention (CNOUR), with a focus on the contemporary technique of SNM utilizing the percutaneous placement of tined leads.MethodsThis systematic review was conducted with the use of PRISMA guidelines and registered with PROSPERO (CRD42020208052). A systematic literature search was conducted in Embase, PubMed, and Cochrane databases. Inclusion criteria include English language and human participants. Exclusion criteria include SNM studies involving less than 10 CNOUR patients, studies containing data obtained using open, surgical implantation of nontined leads, and studies that only reported the test phase success rate with no long‐term efficacy data. The risk of bias assessment was conducted using the National Institutes of Health study quality assessment tool.ResultsA total of 16 papers studies were included (11 SNM and 5 PTNS) in this review. The success rate for SNM ranges between 42.5% and 100% (median = 79.2%) for the test stimulation phase and 65.5%–100% (median = 89.1%) in the long term. Most SNM studies reported revision and explantation rates of lesser than 20%. The success rate was much lower for PTNS, in the 50%–60% range and complications were minimal.ConclusionSNM using the contemporary percutaneous tined lead implantation technique appears to be an effective treatment for CNOUR and is durable in the long term. Compared to SNM, PTNS appears less efficacious with less evidence supporting its use in CNOUR. Further prospective studies are required to define the role of PTNS in the treatment of CNOUR.
Modeling and discretization of flow in porous media with thin, full‐tensor permeability inclusions
Authors: Starnoni Michele , Berre Inga , Keilegavlen Eirik , Martin Nordbotten Jan 
Published: May 2021

AbstractWhen modeling fluid flow in fractured reservoirs, it is common to represent the fractures as lower‐dimensional inclusions embedded in the host medium. Existing discretizations of flow in porous media with thin inclusions assume that the principal directions of the inclusion permeability tensor are aligned with the inclusion orientation. While this modeling assumption works well with tensile fractures, it may fail in the context of faults, where the damage zone surrounding the main slip surface may introduce anisotropy that is not aligned with the main fault orientation. In this article, we introduce a generalized dimensional reduced model which preserves full‐tensor permeability effects also in the out‐of‐plane direction of the inclusion. The governing equations of flow for the lower‐dimensional objects are obtained through vertical averaging. We present a framework for discretization of the resulting mixed‐dimensional problem, aimed at easy adaptation of existing simulation tools. We give numerical examples that show the failure of existing formulations when applied to anisotropic faulted porous media, and go on to show the convergence of our method in both two‐dimensional and three‐dimensional.
Determining the effects of blended learning using the community of inquiry on nursing students' learning gains in sudden patient deterioration module
Authors: Liu Weichu , Wang Jun , Zhang Han , Yu Changfeng , Liu Shuai , Zhang Cen , Yu Jingya , Liu Qiao , Yang Bing 
Published: May 2021

AbstractAimsTo determine the effectiveness of blended learning using the community of inquiry framework on nursing students' learning gains in a sudden patient deterioration module.DesignA quasi‐experimental trial.Methods233 Chinese nursing students in their fourth semester of a sudden patient deterioration learning module were assigned to control (N = 113) and experimental group (N = 120). Students in experimental group engaged in community of inquiry‐based blended learning in sudden patient deterioration module, including computer‐aided self‐instruction, team‐based topic discussion and simulation training. Control group learned similar contents through face‐to‐face teaching comprising of a presentation with lecture, tutorial and simulation training. Student assessment of learning gains, knowledge and practical ability was quantified after the interventions.ResultsCompared with control group, students in experimental group had improved student assessment of learning gains (p = .001, Cohen d = 0.69) and practical ability (p < .001, Cohen d = 0.48). Although no significant difference in overall knowledge score, experimental group students did better performance in application and analysis (p = .001, Cohen d = 0.45).
Relative Dose Intensity of Chemotherapy and Survival in Patients with Advanced Stage Solid Tumor Cancer: A Systematic Review and Meta-Analysis
Authors: Nielson Carrie M. , Bylsma Lauren C. , Fryzek Jon P. , Saad Hossam A. , Crawford Jeffrey 
Published: May 2021

Abstract

Background
Chemotherapy-induced toxicities lead to therapy dose reduction or delay, affecting patient outcomes. This systematic review and meta-analysis evaluated the impact of relative dose intensity (RDI) on survival in adult patients with solid tumor cancer on nonadjuvant-based chemotherapy regimens.

Methods
PubMed, Embase, and Web of Science databases were searched for peer-reviewed English journal articles or congress abstracts evaluating association between RDI and survival; observational studies, case series of ≥20 patients, and clinical trials published between 2013 and 2020 were eligible. Meta-analyses were conducted to quantify the association between RDI levels and overall survival (OS) among studies reporting a hazard ratio (HR) for OS by similar tumor types, regimens, and RDI. Forest plots represented summary HR and 95% confidence interval (CI); Cochran's Q and I2 tests evaluated study heterogeneity.

Results
Overall, 919 articles were reviewed and 22 included; seven were eligible for meta-analysis. Significantly shorter OS at RDI &lt;80% versus ≥80% and &lt;85% versus ≥85% was observed upon meta-analysis of four carboplatin-based studies for breast, non-small cell lung, or ovarian cancer (HR 1.17; 95% CI: 1.07–1.27) and three FOLFOX-, FOLFIRI-, or FOLFIRINOX-based studies for colorectal or pancreatic cancer (HR 1.39; 95% CI: 1.03–1.89). Grade 3 or higher hematologic toxicities were higher for carboplatin-based regimens (thrombocytopenia: 14%–22%; anemia: 15%–19%; neutropenia: 24%–58%) than FOLFOX-, FOLFIRI-, or FOLFIRINOX-based regimens (thrombocytopenia: 1%–4%; anemia: 5%–19%; neutropenia: 19%–47%).

Conclusion
The results suggested longer OS with RDI ≥80% or ≥85% for both regimens, indicating that management of toxicities across treatment modalities may contribute to maintenance of higher RDI and benefit survival for patients with advanced solid tumors.

Implications for Practice
Chemotherapy-induced toxicities lead to dose reduction and/or treatment delay, thus affecting patient outcomes. Results of this systematic review and meta-analysis, evaluating the impact of relative dose intensity (RDI) on survival of patients with solid tumors on nonadjuvant-based chemotherapy regimens, demonstrate a longer overall survival with RDI levels of at least 80% for patients with solid tumors on carboplatin-based and FOLFOX-, FOLFIRI-, or FOLFIRINOX-based chemotherapy regimens, suggesting a protective effect of maintaining RDI ≥80% or ≥ -85%. Although grade 3 or higher hematologic toxicities occurred more in carboplatin-based studies, managing toxicities across treatment regimens may contribute to maintenance of higher RDI and ultimately benefit overall survival.
Bioabsorbable flexible elastomer of PTMC‐b‐PEG‐b‐PTMC copolymer as intestinal anastomosis scaffold
Authors: Wu Lei , Li Xujian , Li Pengpeng , Pan Luqi , Ji Zhixiao , Feng Yakai , Shi Changcan 
Published: May 2021

AbstractArtificial intestinal devices play an important role for intestinal anastomosis, while there is not a suitable candidate with the characteristics for this application. It is necessary to develop a biodegradable tissue‐compliant intestinal anastomosis device. Herein, the triblock copolymers of poly(trimethylene carbonate)‐b‐polyethylene glycol‐b‐poly(trimethylene carbonate) (PTMC‐b‐PEG‐b‐PTMC) were prepared with different degradation properties by adjustable the block proportions. These copolymers were electrospun to fabricate the intestinal anastomosis scaffolds. Considering the degradation, mechanical properties, and hydrophilicity of the triblock copolymers, the scaffolds with PEG content ranging from 10% to 20% were suitable for implantation evaluation. The flexible scaffolds with PEG content of 15% were selected to perform animal experiments. The results showed that the scaffolds loaded with triclosan could effectively promote the healing of intestinal wounds and reduce the probability of intestinal fistula, intestinal obstruction, and other complications. The scaffolds are a promising candidate for clinical intestinal implants.