bluuebunny/crossref_metadata_2025_split huggingface dataset:
Photocatalytic Nitrogen Reduction by Ti3C2 MXene Derived Oxygen Vacancy‐Rich C/TiO2
Authors: Qian Jing , Zhao Sen , Dang Wenqiang , Liao Yuan , Zhang Wen , Wang Hui , Lv Lingling , Luo Lei , Jiang Hai‐Ying , Tang Junwang 
Published: February 2021

AbstractIn this work, oxygen vacancy‐rich C/TiO2 (OV‐C/TiO2) samples are prepared by a one‐step calcination approach using Ti3C2 MXene as the precursor, and used for the photocatalytic N2 reduction. The NH3 yields of all the prepared OV‐C/TiO2 samples exceed those achieved on commercial anatase TiO2 and P25, with both H2O and CH3OH as the proton sources. Among them, the OV‐C/TiO2‐600 offers the remarkable NH3 synthesis rates, which are 41.00 µmol g−1 h−1 (with H2O as the proton source) and 84.00 µmol g−1 h−1 (with CH3OH as the proton source). The photocurrent and fluorescence spectra show that OV‐C/TiO2‐600 exhibit the highest generation/separation rate and longest lifetime of photocarriers among all the prepared samples. ESR and TPD experiments confirm much more efficient chemisoption of N2 on the surface of the prepared OV‐C/TiO2‐600 than that on the surface of the commercial anatase TiO2. Moreover, DFT calculations further demonstrate that N2 conversion to NH3 through a Gibbs free energy release leading alternating pathway with a low energy barriers, on the oxygen vacancy on TiO2 surface.
Exploring the Mechanism of Peroxodisulfate Activation with Silver Metavanadate to Generate Abundant Reactive Oxygen Species
Authors: Singh Ajit Kumar , Hollmann Dirk , Schwarze Michael , Panda Chakadola , Singh Baghendra , Menezes Prashanth W. , Indra Arindam 
Published: February 2021

AbstractReactive oxygen species (ROS) containing sulfate and hydroxyl radicals can act as Fenton type reagents to remove organic contaminants from water. Here, a catalytic system silver metavanadate is reported for the activation of peroxodisulfate in an aqueous medium to generate ROS, which is further utilized for the efficient degradation of the water‐soluble pollutants such as phenols, pesticides, antibiotics, and organic dyes. Remarkably, complete carbon mineralization of the water‐soluble contaminants is achieved to form carbon dioxide as the major product. In‐situ electron paramagnetic resonance (EPR) studies combined with ex‐situ methods reveal that a massive amount of hydroxyl radicals (•OH) are formed through sulfate radical anions (SO4•−) and act as the ROS for the organic pollutant degradation. In addition, the stability of the catalyst is monitored by various characterization techniques.
Sulfoglycodendrimer Therapeutics for HIV‐1 and SARS‐CoV‐2
Authors: Wells Lauren , Vierra Cory , Hardman Janee’ , Han Yanxiao , Dimas Dustin , Gwarada‐Phillips Lucia N. , Blackeye Rachel , Eggers Daryl K. , LaBranche Celia C. , Král Petr , McReynolds Katherine D. 
Published: February 2021

AbstractHexavalent sulfoglycodendrimers (SGDs) are synthesized as mimics of host cell heparan sulfate proteoglycans (HSPGs) to inhibit the early stages in viral binding/entry of HIV‐1 and SARS‐CoV‐2. Using an HIV neutralization assay, the most promising of the seven candidates are found to have sub‐micromolar anti‐HIV activities. Molecular dynamics simulations are separately implemented to investigate how/where the SGDs interacted with both pathogens. The simulations revealed that the SGDs: 1) develop multivalent binding with polybasic regions within and outside of the V3 loop on glycoprotein 120 (gp120) for HIV‐1, and consecutively bind with multiple gp120 subunits, and 2) interact with basic amino acids in both the angiotensin‐converting enzyme 2 (ACE2) and HSPG binding regions of the Receptor Binding Domain (RBD) from SARS‐CoV‐2. These results illustrate the considerable potential of SGDs as inhibitors in viral binding/entry of both HIV‐1 and SARS‐CoV‐2 pathogens, leading the way for further development of this class of molecules as broad‐spectrum antiviral agents.
Object‐Oriented Lumped‐Parameter Modeling of the Cardiovascular System for Physiological and Pathophysiological Conditions
Authors: Rosalia Luca , Ozturk Caglar , Van Story David , Horvath Markus A. , Roche Ellen T. 
Published: February 2021

AbstractIn this work, a lumped‐parameter Windkessel model of the cardiovascular system that simulates biomechanical parameters of the human physiology is presented. The object‐oriented platform provided by the MATLAB‐based modeling environment SIMSCAPE is employed to compute blood pressures and flows in each heart chamber and at various sites of the vascular tree. The hydraulic domain allows the determination of cardiovascular hemodynamics intuitively from geometrical and mechanical properties of the system, while custom elements model the pumping action of the heart and the effects of respiration on blood flow. The model is validated by comparing predicted hemodynamics with normal physiology during both systole and diastole, demonstrating that changes in arterial pressures with breathing are consistent with reported physiological effects of cardiorespiratory coupling. The capabilities of this platform are explored through two exemplary case studies: i) pressure‐overload heart failure due to aortic constriction, validated in vitro and via finite element analysis, and ii) single‐ventricle Fontan physiology, validated in vitro and compared with the clinical literature. This platform provides a practical tool for the calculation of cardiovascular hemodynamics from hydraulic parameters, enabling the intuitive creation of in silico representations of complex circulatory loops, the planning and optimization of medical interventions, and the prediction of clinically relevant patient‐specific hemodynamics.
Modeling One‐ and Two‐Photon Excitation of 4′‐(Hydroxymethyl)‐4,5′,8‐trimethylpsoralen in Complex with DNA: Solving Electron Spill‐Out Problems in Polarizable QM/MM Calculations
Authors: Attia Amr A. A. , Reinholdt Peter , Kongsted Jacob 
Published: February 2021

AbstractThe polarizable embedding (PE) method is a fully self‐consistent fragment‐based QM/MM approach that uses advanced polarizable force fields and can be applied for various environments, including solvents and DNA. However, lack of proper electronic description of the MM environment can result in electron density leakage from the QM to the MM region, an effect known as electron spill‐out (ESO). ESO can be avoided by applying effective core potentials (ECPs) on MM atoms in PE (PE‐ECP) or by including repulsion operators to model the orthogonality between the two regions, as in the polarizable density embedding (PDE) approach. In this study, the one‐ and two‐photon absorptions of 4′‐(hydroxymethyl)‐4,5′,8‐trimethylpsoralen in complex with DNA and in aqueous solution are investigated. The effect of the missing non‐electrostatic repulsion of the MM region on result accuracy is showcased. While ESO errors are not readily visible for one‐photon absorption spectra, they become significant when computing two‐photon absorption, as more than one excited state is considered. Including ECPs on environment atoms sufficiently addresses the ESO problem, yielding correct structure for excited states. Comparisons with the more advanced PDE model show that PE‐ECP leads to qualitatively correct one‐ and two‐photon absorption spectra.
Bidimensional H‐Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor
Authors: De Nicola Antonio , Correa Andrea , Giunchi Andrea , Muccioli Luca , D'Avino Gabriele , Kido Junji , Milano Giuseppe 
Published: February 2021

AbstractThe presence of a hydrogen bond (H‐Bond) network has been proved to impact significantly the efficiency of organic light‐emitting diode (OLED) devices by promoting molecular orientation and structural anisotropy in thin films. The design of specific compounds to control H‐Bond network formation in an amorphous material, and hence to improve OLED performances, is needed. A successful example is given by the bi‐pyridyl‐based family n‐type of organic semiconductors named BPyMPM. The experimental evidences demonstrate a surprisingly higher electron mobility in thin film composed of 4,6‐bis(3,5‐di(pyridine‐4‐yl)phenyl)‐2‐methylpyrimidine (B4PyMPM (B4)), which is almost two order of magnitude higher than mobility measured for very similar member of the family, 4,6‐bis(3,5‐di(pyridine‐2‐yl)phenyl)‐2‐methylpyrimidine (B2PyMPM (B2)). Herein, a comprehensive computational study is presented, wherein classical and ab initio methods are combined, to investigate the 2D H‐Bond network in B4 and B2 thin films. The results indicate that B4 forms a larger number of intermolecular C‐H···N H‐Bonds that promote a higher orientational and positional order in B4 films, and superior electron transport properties.
Tailor‐Made Nanomaterials for Diagnosis and Therapy of Pancreatic Ductal Adenocarcinoma
Authors: Hu Xi , Xia Fan , Lee Jiyoung , Li Fangyuan , Lu Xiaoyang , Zhuo Xiaozhen , Nie Guangjun , Ling Daishun 
Published: February 2021

AbstractPancreatic ductal adenocarcinoma (PDAC) is one of the deadliest cancers worldwide due to its aggressiveness and the challenge to early diagnosis and treatment. In recent decades, nanomaterials have received increasing attention for diagnosis and therapy of PDAC. However, these designs are mainly focused on the macroscopic tumor therapeutic effect, while the crucial nano–bio interactions in the heterogeneous microenvironment of PDAC remain poorly understood. As a result, the majority of potent nanomedicines show limited performance in ameliorating PDAC in clinical translation. Therefore, exploiting the unique nature of the PDAC by detecting potential biomarkers together with a deep understanding of nano–bio interactions that occur in the tumor microenvironment is pivotal to the design of PDAC‐tailored effective nanomedicine. This review will introduce tailor‐made nanomaterials‐enabled laboratory tests and advanced noninvasive imaging technologies for early and accurate diagnosis of PDAC. Moreover, the fabrication of a myriad of tailor‐made nanomaterials for various PDAC therapeutic modalities will be reviewed. Furthermore, much preferred theranostic multifunctional nanomaterials for imaging‐guided therapies of PDAC will be elaborated. Lastly, the prospects of these nanomaterials in terms of clinical translation and potential breakthroughs will be briefly discussed.
Electrostatic Actuating Double‐Unit Electrocaloric Cooling Device with High Efficiency
Authors: Bo Yiwen , Zhang Quan , Cui Heng , Wang Mengyan , Zhang Chunyang , He Wen , Fan Xiangqian , Lv Yiwen , Fu Xiang , Liang Jiajie , Huang Yi , Ma Rujun , Chen Yongsheng 
Published: February 2021

AbstractCompact solid‐state refrigeration systems that offer a high specific cooling power and a high coefficient of performance (COP) are desirable in a wide range of applications where efficient and localized heat transfer is required. Here, a double‐unit electrocaloric (EC) polymer‐based refrigeration device with high intrinsic thermodynamic efficiency is demonstrated using a flexible EC polymer film with improved performance by doping plasticizer and an electrostatic actuation mechanism. The double‐unit refrigeration device achieves a large temperature span of 4.8 K, which is 71% higher than that of the single‐unit device. A specific cooling power of 3.6 W g−1 and a maximum COP of 8.3 for the cooling device are produced. The surface temperature of a central processing unit (CPU) cooled by an active EC device is 22.4 K lower than that of the CPU cooled in air. The highly efficient and compact EC cooling device demonstrated here not only leapfrogs the performance of existing solid‐state cooling technologies, but also brings solid state cooling closer to reality for a variety of practical applications that require compact or mechanically flexible refrigeration.
Recent advances in novel aerogels through the hybrid aggregation of inorganic nanomaterials and polymeric fibers for thermal insulation
Authors: Liu Qiongzhen , Yan Kun , Chen Jiahui , Xia Ming , Li Mufang , Liu Ke , Wang Dong , Wu Changzheng , Xie Yi 
Published: February 2021

AbstractAerogel is a nanoporous solid material with ultrahigh porosity, ultralow density, and thermal conductivity, which is considered to be one of the most promising high‐performance insulation materials today. However, traditional pure inorganic aerogels (i.e., silica aerogel) exhibit inherent structural brittleness, making their processing and handling difficult, and their manufacturing costs are relatively high, which limits their large‐scale practical use. The recently developed aerogel based on polymer nanofibers has ultralow thermal conductivity and density, excellent elasticity, and designable multifunction. More importantly, one‐dimensional polymer nanofibers are directly used as building blocks to construct the network of aerogels via a gelation‐free process. This greatly simplifies the aerogel preparation process, thereby bringing opportunities for large‐scale aerogel applications. The aggregation of inorganic nanomaterials and polymer nanofibers is considered to be a very attractive strategy for obtaining highly flexible, easily available, and multifunctional composite aerogels. Therefore, this review summarizes the recent advances in novel aerogels through the hybrid aggregation of inorganic nanomaterials and polymeric fibers for thermal insulation. The main processing routes, porous microstructure, mechanical properties, and thermal properties and applications of these aerogels are highlighted. In addition, various future challenges faced by these aerogels in thermal insulation applications are discussed in this review.
Most recent advances on enzyme‐activatable optical probes for bioimaging
Authors: Mei Ju , Tian He 
Published: February 2021

AbstractEnzymes are essential biological elements that play vital roles in many key cellular events and physiological processes. The dysregulation of enzyme activity broadly occurs in a large number of diseases ranging from inflammation to neurodegenerative disorders to tumors. Molecular imaging allows accurate and noninvasive visualization of biological analytes/physiological processes of interest closely linked to human health at different levels. Among various imaging modalities, optical imaging stands out benefited from its high sensitivity, excellent spatiotemporal resolution, real‐time mode, and facile accessibility. Diverse optical probes specifically activatable by disease‐relevant enzymes have sprung up. In comparison to the “always‐on” counterparts, the “off‐on” imaging probes activated by enzymes hold great promise for precise diagnosis of diseases at early stage with high target‐to‐background ratio, dramatically improved specificity, and significantly enhanced sensitivity. Herein, the most recent advances in optical probes activatable by enzymes for biosensing and bioimaging are briefly reviewed emphasizing their molecular design, working mechanism, and biomedical applications. Besides, some important prospects and the current challenges to fully implement the potential of enzyme‐activatable probes for precise and efficient theranostics in life science are also pointed out to hopefully arouse new insights into the development of new generation of theranostics.
Recent advances in AIEgen‐based crystalline porous materials for chemical sensing
Authors: Liu Yaozu , Guan Xinyu , Fang Qianrong 
Published: February 2021

AbstractAggregation‐induced emission‐based luminogens (AIEgens) have aroused enormous interest due to their unique high fluorescence in a condensed state. To further explore their potential applications, such as chemical monitoring, immobilization of AIE molecules has been widely studied with a variety of supports. Crystalline porous materials, such as metal‐organic frameworks, covalent organic frameworks, hydrogen‐bonded organic framework, and organic cages, demonstrate well‐controlled structures, large surface areas, and promising stabilities, thus providing a perfect platform for AIE agents loading. Outstanding chemical sensing performances are achieved based on these AIE‐active crystalline porous materials, such as high sensitivity, short response time, selective identification, and high recyclability, which provide a new alternative to readily detect various hazardous molecules. Furthermore, precise structures of AIEgen‐based crystalline porous materials offer an easy way to investigate detection mechanisms. This mini‐review will provide a brief overview of AIEgen‐based crystalline porous materials for detection and then address how to improve sensing performances remarkably.
Progress in aggregation‐induced emission‐active fluorescent polymeric hydrogels
Authors: Lu Wei , Wei Shuxin , Shi Huihui , Le Xiaoxia , Yin Guangqiang , Chen Tao 
Published: February 2021

AbstractAggregation‐induced emission (AIE)‐active fluorescent polymeric hydrogels (FPHs) are the marriage of AIE‐active materials and polymeric hydrogels. Different from the widely studied AIE‐active materials that are primarily used in solution or dry solid state, they feature a three‐dimensional crosslinked polymer network that can absorb water without dissolving. Consequently, they are known to bear many advantageous properties such as soft wet nature, tissue‐like mechanical strength, biocompatibility, biomimetic self‐healing feature, facilely tailored structure, as well as responsive fluorescence and volume/shape changes, thus representing a promising category of luminescent materials with many frontier uses. This Review is intended to give a systematic summary of the recent progress in this young but flourishing research area, with particular focus on their design and preparation. Current challenges and future outlooks in this field are also discussed in order to attract new interests and inspire more efforts.
A phenotypically diverse family with an atypical 22q11.2 deletion due to an unbalanced 18q23;22q11.2 translocation
Authors: Peter Beate , Scherer Nancy , Liang Winnie S. , Pophal Stephen , Nielsen Colby , Grebe Theresa A. 
Published: February 2021

AbstractThe 22q11.2 deletion syndrome (22q11.2 DS) is the most common deletion syndrome in humans. In most cases, it occurs de novo. A rare family of three with 22q11.2 deletion syndrome (22q11.2 DS) resulting from an unbalanced 18q;22q translocation is reported here. Their deletion region is atypical in that it includes only 26 of the 36 genes in the minimal critical 22q11.2 DS region but it involves the loss of the centromeric 22q region and the entire p arm. The deletion region overlaps with seven other rare atypical cases; common to all cases was the loss of a region including SEPT5‐GP1BB proximally and most of ARVCF distally. Interrogation of the deleted 22q region proximal to the canonical 22q11.2 deletion region in the DECIPHER database showed seven cases with isolated or combined traits of 22q11.2 DS, including three with clefts. The phenotypes in the present family thus may result from the loss of a subset of genes in the critical region, or alternatively the loss of other genes or sequences in the proximal 22q deletion region, or interactive effects among these. Despite the identical deletion locus in the three affected family members, expression of the 22q11.2 DS traits differed substantially among them. These three related cases thus contribute to knowledge of 22q11.2 DS in that their unusual deletion locus co‐occurred with the cardinal features of the syndrome while their identical deletions are associated with variable phenotypic expression.
Increasing the resolution and precision of psychiatric genome‐wide association studies by re‐imputing summary statistics using a large, diverse reference panel
Authors: Chatzinakos Chris , Lee Donghyung , Cai Na , Vladimirov Vladimir I. , Webb Bradley T. , Riley Brien P. , Flint Jonathan , Kendler Kenneth S. , Ressler Kerry J. , Daskalakis Nikolaos P. , Bacanu Silviu‐Alin 
Published: February 2021

AbstractGenotype imputation across populations of mixed ancestry is critical for optimal discovery in large‐scale genome‐wide association studies (GWAS). Methods for direct imputation of GWAS summary‐statistics were previously shown to be practically as accurate as summary statistics produced after raw genotype imputation, while incurring orders of magnitude lower computational burden. Given that direct imputation needs a precise estimation of linkage‐disequilibrium (LD) and that most of the methods using a small reference panel for example, ~2,500‐subject coming from the 1000 Genome‐Project, there is a great need for much larger and more diverse reference panels. To accurately estimate the LD needed for an exhaustive analysis of any cosmopolitan cohort, we developed DISTMIX2. DISTMIX2: (a) uses a much larger and more diverse reference panel compared to traditional reference panels, and (b) can estimate weights of ethnic‐mixture based solely on Z‐scores, when allele frequencies are not available. We applied DISTMIX2 to GWAS summary‐statistics from the psychiatric genetic consortium (PGC). DISTMIX2 uncovered signals in numerous new regions, with most of these findings coming from the rarer variants. Rarer variants provide much sharper location for the signals compared with common variants, as the LD for rare variants extends over a lower distance than for common ones. For example, while the original PGC post‐traumatic stress disorder GWAS found only 3 marginal signals for common variants, we now uncover a very strong signal for a rare variant in PKN2, a gene associated with neuronal and hippocampal development. Thus, DISTMIX2 provides a robust and fast (re)imputation approach for most psychiatric GWAS‐studies.
Topical tretinoin in chronic rhinosinusitis with nasal polyps: a randomized clinical trial
Authors: Antonio Marcelo Augusto , Marson Fernando Augusto Lima , Toro Mariana Dalbo Contrera , Sampaio Marcelo Hamilton , Barreto Icleia Siqueira , Dertkigil Sérgio San Juan , Sakuma Emerson Taro Inoue , Guadagnini Dioze , Sakano Eulalia 
Published: February 2021

BackgroundChronic rhinosinusitis with nasal polyps (CRSwNP) is usually treated with corticosteroids, given their anti‐inflammatory effects. Unlike the nasal administration, the oral and ocular use of tretinoin, an immunoregulatory drug, is well established. Therefore, tretinoin was thought to act on nasal polyps, and possible adverse and/or therapeutic effects were investigated.MethodsA first‐in‐human open‐label trial was conducted enrolling patients with CRSwNP randomized into: a control group (CTR, n = 15), treated with budesonide for 24 weeks; and an intervention group (TRT, n = 15), who received budesonide and 0.1% tretinoin in the last 12 weeks. Primary endpoint included histopathological analysis and tissue immunoassay (Multiplex) for tumor necrosis factor α (TNF‐α), interleukin (IL)‐1β, IL‐4, IL‐5, IL‐13, and matrix metalloproteinase 9 (MMP‐9) at 12 and 24 weeks. Secondary endpoints were: adverse events report, endoscopy (modified Lund‐Kennedy scoring system [LKS]), quality of life (22‐item Sino‐Nasal Outcome Test [SNOT‐22]), and olfactory test (Connecticut Chemosensory Clinical Research Center) at baseline, at 12 weeks, and at 24 weeks, in addition to serum biochemistry and tomographic findings (Lund‐Mackay computed tomography [CT] staging system [LMS]) at baseline and 24 weeks.ResultsTRT showed less microscopic edema (2/13 [15.4%] vs 8/13 [61.5%]; p = 0.044) as well as no increase in cytokines levels. All adverse events were categorized as “grade 1” (asymptomatic; mild). The most interesting part of this study was the improvement in smell between baseline (T0) and week 24 (T2) in TRT only (p = 0.041).ConclusionTransnasal tretinoin associated with budesonide was safe and well tolerated, and it should be investigated as a treatment option for some CRSwNP endotypes. ©2021 ARSAAOA, LLC.