bluuebunny/crossref_metadata_2025_split huggingface dataset:
Couplelinks online intervention for young couples facing breast cancer: A randomised controlled trial
Authors: Fergus Karen , Ahmad Saunia , Gardner Sandra , Ianakieva Iana , McLeod Deborah , Stephen Joanne , Carter Wendy , Periera Amanda , Warner Ellen , Panchaud Jim 
Published: October 2021

AbstractObjectiveYoung women with breast cancer and their partners are more distressed than couples who are affected later in life. While dyadic interventions in the context of cancer are promising, there are access barriers, particularly for younger couples. This study evaluated Couplelinks, a professionally facilitated, web‐based program designed to help couples improve their conjoint coping.MethodThis randomised controlled trial employed a waitlist control evaluation of the program. Outcomes included dyadic coping, relationship adjustment, depression, and anxiety.ResultsSeventy‐five couples consented to participate and were randomised. The final analysis included 31 couples in the treatment group and 36 couples in the waitlist group. Modest improvements were found in positive dyadic coping but effects were not maintained at 3‐month follow‐up. No effect was seen on overall relationship adjustment.ConclusionsOur findings inform the rapidly expanding field of online programming for couples in general, and those affected by BC in particular. Intervention timing, ‘dose’, low overall relational distress, and the mainly enrichment rather than problem‐focus of Couplelinks may help explain the lack of change on relationship adjustment.
Numerical investigation on the heterogeneous pulsed dielectric barrier discharge plasma catalysis for CO2 hydrogenation at atmospheric pressure: Effects of Ni and Cu catalysts on the selectivity conversions to CH4 and CH3OH
Authors: Du Jun , Zong Lijun , Zhang Shuai , Gao Yuan , Dou Liguang , Pan Jie , Shao Tao 
Published: October 2021

AbstractThe simulation model of the pulsed dielectric barrier discharge plasma catalytic CO2 hydrogenation is established to numerically investigate the effects of Ni and Cu catalysts on the selectivity conversions to CH4 and CH3OH. Under plasma without catalyst, the electron impact CO2 and CO produce CO and C, and then stepwise hydrogenations of CO and C generate CH3OH and CH4. Under plasma with Ni catalyst, Langmuir–Hinshelwood (LH) reactions mainly form the CHx(s) and Eley–Rideal (ER) reaction CH3(s) + H → CH4 are the key paths of CH4 synthesis. Under plasma with Cu catalyst, the intermediate CH3O(s) is principally produced by the LH reaction between CH2O(s) and H(s), followed by the ER reaction CH2O(s) + H → CH3O(s). While CH3OH(s) is mainly produced by the ER reaction CH3O(s) + H → CH3OH(s), CH3O(s) + H(s) → CH3OH(s) + S is a rate‐limiting step owing to the higher reaction energy barrier.
Structure and dynamics of the somatostatin receptor 3‐ligand binding in the presence of lipids examined using computational structural biology methods
Authors: Nagarajan Santhosh Kumar , Babu Sathya , Devaraju Panneer , Sohn Honglae , Madhavan Thirumurthy 
Published: October 2021

AbstractIn the past two decades, the structural biology studies on G‐protein coupled receptors (GPCRs) are on the rise. Understanding the relation between the structure and function of GPCRs is important as they play a huge role in various signaling mechanisms in a eukaryotic cell. Somatostatin receptor 3 (SSTR3), one of the GPCRs, is one such important receptor which oversees different cellular processes including cell‐to‐cell signaling. However, the information available regarding the structural features of SSTR3 responsible for their bioactivity is scarce. In this study, we report a structural understanding of SSTR3‐ligand binding that could be helpful in demystifying the structural complexities related to functioning of the receptor. An integrated protocol consisting of different computational structural biology tools including protein structure prediction via comparative modeling, binding site characterization, three‐dimensional quantitative structure–activity relationship based on comparative molecular field analysis and comparative molecular similarity indices analysis, density functional theory, and molecular dynamics simulations were performed. Different understandings from the simulation of SSTR3‐ligand complexes, mainly the conditions that are favorable for the formation of lowest bioactive state of SSTR3 ligands are reported. In addition to that, we report the important physicochemical descriptors of SSTR3 ligands that could significantly influence their bioactivity. The results of the study could be helpful in developing novel SSTR3 ligands (both agonists and antagonists) with high potency and receptor selectivity.
Calculation of lattice vibrational and thermal properties of cadmium sulfide nanocrystal and growth preference of cadmium sulfide powder during microwave‐hydrothermal process
Authors: Fu Jia , Chen Su , Liu Xing 
Published: October 2021

AbstractCdS nanocrystal is investigated by first‐principles calculations and experiments. Based on phonon spectra, the wurtzite CdS structure is thermodynamically stable. Debye temperature, specific heat capacity and thermal expansion coefficient are calculated to be 221.51 K, 47.68 J·mol−1·K−1 and 1.95×10−4 K−1, respectively. Band gaps of CdS single crystal and monolayer CdS supercell calculated by GGA–mBJ function are 2.74 eV and 2.38 eV. CdS powder is synthesized by microwave‐hydrothermal process (140 °C + 15 min), with particle size ranging from 50 to 1000 nm. HRTEM shows the nanocrystal distance of 6.676 Å between the (0001) crystal faces and growth preference along the [002] direction. The band gap of CdS thin film evaluated by UV–Vis absorption spectra is 2.41 eV, close to 2.38 eV of monolayer supercell, which provides theoretical basis for CdS doping to improve photoanode performance of piezoelectric semiconductors.
Censoring‐robust time‐dependent receiver operating characteristic curve estimators
Authors: Nuño Michelle M. , Gillen Daniel L. 
Published: October 2021

AbstractTime‐dependent receiver operating characteristic curves are often used to evaluate the classification performance of continuous measures when considering time‐to‐event data. When one is interested in evaluating the predictive performance of multiple covariates, it is common to use the Cox proportional hazards model to obtain risk scores; however, previous work has shown that when the model is mis‐specified, the estimand corresponding to the partial likelihood estimator depends on the censoring distribution. In this manuscript, we show that when the risk score model is mis‐specified, the AUC will also depend on the censoring distribution, leading to either over‐ or under‐estimation of the risk score's predictive performance. We propose the use of censoring‐robust estimators to remove the dependence on the censoring distribution and provide empirical results supporting the use of censoring‐robust risk scores.
A Novel Selective “Turn‐On” Fluorescent Chemosensor Based on Thiophene Appended Cyclotriphosphazene Schiff Base for Detection of Ag+ Ions
Authors: Tümay Süreyya Oğuz 
Published: October 2021

AbstractThe salicylaldehyde‐functionalized cyclotriphosphazene (1) and thiophene appended cyclotriphosphazene based Schiff base (2) were designed and synthesized. The characterizations were carried out via MALDI‐TOF, FTIR, 13C, 31P and 1H NMR. The photophysical behavior of compound 2 was evaluated by UV‐Vis absorption, time‐resolved fluorescence, excitation‐emission matrix (EEM) analysis, steady‐state fluorescence, and 3D‐fluorescence spectroscopies. Compound 2 demonstrated selective fluorescence “turn‐on” response at 427 nm towards to Ag+ ion when the tested competitive species did not affect fluorescence signal. The binding and sensing mechanisms were evaluated by DFT calculations which approved that the PET process between C=N and fluorophore groups was inhibited, and the fluorescence “turn‐on” response was obtained with the contribution of CHEF after 1 : 1 coordination of compound 2 with Ag+ ion. The LOD and LOQ were calculated as 3.15 and 9.45 μmol L−1, respectively in the linear range of 9.35–210.00 μmol L−1 Ag+ ions. The practical application of compound 2 for Ag+ determination was successfully performed in environmental waters after optimization of measurement conditions. The obtained results approved that compound 2 is a selective fluorescent sensor for Ag+ ions and it can be used for spectrofluorimetric Ag+ determination in real samples. Importantly, according to the literature, this report is the first example of cyclotriphosphazene based fluorescent sensor for Ag+ ion.
Nanobody‐Engineered Natural Killer Cell Conjugates for Solid Tumor Adoptive Immunotherapy
Authors: Gong Liang , Li Yanchun , Cui Kaisa , Chen Ying , Hong Haofei , Li Jiuming , Li Dan , Yin Yuan , Wu Zhimeng , Huang Zhaohui 
Published: October 2021

AbstractCancer immunotherapy based on natural killer (NK) cells is demonstrated to be a promising strategy. However, NK cells are deficient in ligands that target specific tumors, resulting in limited antitumor efficacy. Here, a glycoengineering approach to imitate the chimeric antigen receptor strategy and decorate NK cells with nanobodies to promote NK‐based immunotherapy in solid tumors is proposed. Nanobody 7D12, which specifically recognizes the human epidermal growth factor receptor (EGFR) that is overexpressed on many solid tumors, is coupled to the chemically synthesized DBCO‐PEG4‐GGG‐NH2 by sortase A‐mediated ligation to generate DBCO‐7D12. The NK92MI cells bearing azide groups are then equipped with DBCO‐7D12 via bioorthogonal click chemistry. The resultant 7D12‐NK92MI cells exhibit high specificity and affinity for EGFR‐overexpressing tumor cells in vitro and in vivo by the 7D12‐EGFR interaction, causing increased cytokine secretion to more effectively kill EGFR‐positive tumor cells, but not EGFR‐negative cancer cells. Importantly, the 7D12‐NK92MI cells also show a wide anticancer spectrum and extensive tumor penetration. Furthermore, mouse experiments reveal that 7D12‐NK92MI treatment achieves excellent therapeutic efficacy and outstanding safety. The authors’ works provide a cell modification strategy using specific protein ligands without genetic manipulation and present a potential novel method for cancer‐targeted immunotherapy by NK cells.
Ultrastretchable, Adhesive, and Antibacterial Hydrogel with Robust Spinnability for Manufacturing Strong Hydrogel Micro/Nanofibers
Authors: He Xiao , Li Zhangkang , Li Jia , Mishra Dinesh , Ren Yuxuan , Gates Ian , Hu Jinguang , Lu Qingye 
Published: October 2021

AbstractThe ultrastretchable (over 12 400%) hydrogel with long‐lasting adhesion, strong antibacterial activity, and robust spinnability is developed based on the oxidative decarboxylation and quinone‐catechol reversible redox reaction induced by Ag‐lignin nanoparticles in a precursor solution containing citric acid (CA), acrylic acid (AA), and poly (acrylamide‐co‐acrylic acid) (P(AAm‐co‐AA)). With massive reversible interactions including hydrogen bonds and electrostatic forces, such hydrogel exhibits promising injectability and is facilely spun via manual drawing, draw‐spinning, and electrospinning for manufacturing strong hydrogel micro/nanofibers. The resulting fibers exhibit excellent mechanical properties, including tensile stress of 422.0 MPa, strain of 86.5%, Young's modulus of 8.7 GPa, and toughness of 281.6 MJ m−3. The hydrogel microfibers obtained from a house‐built spinner are scaled‐up fabricated while retaining promising mechanical properties, as evidenced by lifting a load (317.2 g) using the spun fibers of ≈33 000 times lighter weight (9.5 mg), indicating their great potentials in the applications such as net and safety cord which require robust mechanical properties. Moreover, assisted by a commercial electrospinning machine, nanosized hydrogel fibers are facilely spun on personal protective equipment such as a mask to offer an antiseptic coating with near 100% killing efficiency against airborne bacteria aerosols, demonstrating the capability of spun hydrogel fibers on disinfection‐related applications.
Bloch Surface Waves Mediated Micro‐Spectroscopy
Authors: Wang Ruxue , Lei Xinrui , Liu Li , Wu Longsheng , Wu Aimin 
Published: October 2021

AbstractMicro‐spectroscopy is a critical instrument for spectrum analysis in various applications such as chemical and biological analysis, environment detection, and hyperspectral imaging. However, current micro‐spectral technique requires bulky and costly spectrometer. In this report, a new type of Bloch surface wave (BSW) based micro‐spectrometer is proposed. A single silicon nanoparticle sitting on a dielectric multilayer substrate is used to excite the BSW which acts as a nanoscale unknown source. Taking advantage of the dispersion relations of BSWs, an abundant spectrally related database is formed that is useful for spectrum retrieval applications. Back‐focal plane images are used to monitor the change of angular spectrum corresponding to the dispersion relationship of Bloch surface waves. Combined with an iterative algorithm, experimental retrieval of visible‐range monochromatic and broadband light spectrums can be obtained. The resolution of the spectrometers can reach 2 nm across a wavelength range of 130 nm. The method in this work is CMOS compatible, enabling spectra retrieval for nanoscale radiators and can also be used to measure and retrieve the microscopic spectrum signal rapidly and timely without conventional scanning monochromator spectrometer.
Interfacial Engineering of Na3V2(PO4)2F3 Hollow Spheres through Atomic Layer Deposition of TiO2: Boosting Capacity and Mitigating Structural Instability
Authors: Sharabani Tali , Taragin Sarah , Perelshtein Ilana , Noked Malachi , Mukherjee Ayan 
Published: October 2021

AbstractTo mitigate the associated challenges of instability and capacity improvement in Na3V2(PO4)2F3 (NVPF), rationally designed uniformly distributed hollow spherical NVPF and coating the surface of NVPF with ultrathin (≈2 nm) amorphous TiO2 by atomic layer deposition is demonstrated. The coating facilitates higher mobility of the ion through the cathode electrolyte interphase (CEI) and enables higher capacity during cycling. The TiO2@NVPF exhibit discharge capacity of >120 mAhg−1, even at 1C rates, and show lower irreversible capacity in the first cycle. Further, nearly 100% capacity retention after rate performance in high current densities and 99.9% coulombic efficiency after prolonged cycling in high current density is reported. The improved performance in TiO2@NVPF is ascribed to the passivation behavior of TiO2 coating which protects the surface of NVPF from volume expansion, significantly less formation of carbonates, and decomposition of electrolyte, which is also validated through post cycling analysis. The study shows the importance of ultrathin surface protection artificial CEI for advanced sodium‐ion battery cathodes. The protection layer is diminishing parasitic reaction, which eventually enhances the Na ion participation in reaction and stabilizes the cathode structure.
Anchoring Group Mediated Radiolabeling for Achieving Robust Nanoimaging Probes
Authors: Chen Lei , Ge Jianxian , Huang Baoxing , Zhou Dandan , Huang Gang , Zeng Jianfeng , Gao Mingyuan 
Published: October 2021

AbstractRadiolabeling counts for much in the functionalization of inorganic nanoparticles (NPs) because it endows NPs with high‐sensitive imaging capacities apart from providing accurate pharmacokinetic information on the labeled particles, which makes the development of relevant radiolabeling chemistry highly desirable. Herein, a novel Ligand Anchoring Group MEdiated RAdioLabeling (LAGMERAL) method is reported, in which a polyethylene glycol (PEG) ligand with a diphosphonate (DP) terminal group plays a key role. It offers possibilities to radiolabel NPs through the spare coordination sites of the DP anchoring group. Through X‐ray absorption spectroscopy studies, the coordination states of the foreign metal ions on the particle surface are investigated. In addition, radioactive Fe3O4 NPs are prepared by colabeling the particles with 125I at the outskirt of the particles through a phenolic hydroxyl moiety of the PEG ligand, and 99mTc at the root of the ligand, respectively. In this way, the stabilities of these types of radiolabeling are compared both in vitro and in vivo to show the advantages of the LAGMERAL method. The outstanding stability of probe and simplicity of the labeling process make the current approach universal for creating advanced NPs with different combinations of functionalities of the inorganic NPs and radioactive properties of the metal radioisotopes.
RETRACTED: Serum cadmium positively correlates with inflammatory cytokines in patients with chronic obstructive pulmonary disease
Authors: Jiang Ya‐Lin , Fei Jun , Cao Peng , Zhang Chen , Tang Min‐Min , Cheng Jia‐Yi , Zhao Hui , Fu Lin 
Published: October 2021

AbstractBackgroundCadmium is a ubiquitous toxic heavy metal and environmental toxicant. Inflammation exerts central roles in the process of chronic obstructive pulmonary disease (COPD). However, few epidemiological studies on the correlation between cadmium exposure and COPD are available. The aim of this study was to evaluate the correlations among serum cadmium, inflammatory cytokines and pulmonary function in COPD patients.MethodsAll 940 COPD patients were finally recruited in this study. Demographic characteristics and clinical information were extracted. Fasting serum was collected. Serum cadmium was detected through graphite furnace atomic absorption spectrophotometry. Serum inflammatory cytokines were measured using enzyme‐linked immunosorbent assay.ResultsAll patients were classified into three groups according to the tertile division of serum cadmium concentration: low (<0.77 μg/L, L), medium (0.77–1.01 μg/L, M), and high (1.01 μg/L, H). Logistic regression analysis found that serum cadmium was inversely correlated with pulmonary function before and after adjusted confounding variables. When stratified by gender, serum cadmium was still negatively correlated with pulmonary function in COPD patients. Moreover, higher serum cadmium elevated CAT (COPD Assessment Test) score before and after adjusted confounding variables. Though a non‐linear association between serum cadmium and inflammatory cytokines, serum cadmium was positively associated with inflammatory cytokines (TNF‐α and MCP‐1). TNF‐α and MCP‐1 exerted a partial mediator in the association between cadmium exposure and pulmonary function decline in COPD patients.ConclusionsSerum cadmium concentration is inversely correlated with pulmonary function among COPD patients. Inflammatory cytokines may be important mediators for cadmium‐induced pulmonary function decline in COPD patients.
A unified molecular‐wide and electron density based concept of chemical bonding
Authors: Cukrowski Ignacy 
Published: October 2021

AbstractChemical bonding is at heart but, not being a quantum mechanical‐defined physical property of a system, is a subject of endless and often fruitless debates. Having so many and very different models of chemical bonding without knowing what this really is does not make it easier. There is, however, a general agreement that concentrating electron density (ED) in and delocalizing ED to internuclear region is always associated with minimizing system's energy and synonymous with chemical bonding. Fragment, atomic, localized, delocalized, and interatomic (FALDI)‐based density analysis involves entire space occupied by a molecule. From this molecular‐wide and density‐based methodology, it is possible to quantify localized and delocalized by all atoms ED at any coordinater, including critical points on Bader's molecular graphs. Each atom and atom‐pair contributions of delocalized density are quantified to reveal major players in the all‐atom and molecular‐wide chemical bonding. Partitioning the total ED to individual molecular or natural orbital's contributions using MO‐ED and MO‐DI methods, in conjunction with one dimensional (1D) cross section methodology, generates an orbital‐based molecular‐wide picture. This provides, besides reproducing results from FALDI, qualitative description of orbitals' nature that correlates well with classical understanding of bonding, nonbonding, and antibonding orbitals. A qualitative and quantitative impact of an immediate, distant, or molecular‐wide molecular environment on intra‐ and intermolecular di‐atomic, intra‐ and interfragment interactions is the domain of the Fragment Attributed Molecular System Energy Change (FAMSEC) family of methods. The FALDI, FAMSEC, MO‐ED, MO‐DI, and 1D cross section methodologies provide consistent and quantifiable physics‐based picture of molecular‐wide chemical bonding without invoking unicorns, such as a chemical bond.This article is categorized under:Electronic Structure Theory > Density Functional TheoryElectronic Structure Theory > Ab Initio Electronic Structure MethodsMolecular and Statistical Mechanics > Molecular Interactions
Visualizing stem cells in vivo using magnetic resonance imaging
Authors: Moonshi Shehzahdi Shebbrin , Wu Yuao , Ta Hang Thu 
Published: October 2021

AbstractStem cell (SC) therapies displayed encouraging efficacy and clinical outcome in various disorders. Despite this huge hype, clinical translation of SC therapy has been disheartening due to contradictory results from clinical trials. The ability to monitor migration and engraftment of cells in vivo represents an ideal strategy in cell therapy. Therefore, suitable imaging approach to track MSCs would allow understanding of migratory and homing efficiency, optimal route of delivery and engraftment of cells at targeted location. Hence, longitudinal tracking of SCs is crucial for the optimization of treatment parameters, leading to improved clinical outcome and translation. Magnetic resonance imaging (MRI) represents a suitable imaging modality to observe cells non‐invasively and repeatedly. Tracking is achieved when cells are incubated prior to implantation with appropriate contrast agents (CA) or tracers which can then be detected in an MRI scan. This review explores and emphasizes the importance of monitoring the distribution and fate of SCs post‐implantation using current contrast agents, such as positive CAs including paramagnetic metals (gadolinium), negative contrast agents such as superparamagnetic iron oxides and 19F containing tracers, specifically for the in vivo tracking of MSCs using MRI.This article is categorized under:
Diagnostic Tools > In Vivo Nanodiagnostics and Imaging
Nanotechnology Approaches to Biology > Nanoscale Systems in Biology
Therapeutic Approaches and Drug Discovery > Emerging Technologies