bluuebunny/crossref_metadata_2025_split huggingface dataset:
Dynamic DNA Assemblies in Biomedical Applications
Authors: Hu Yaqin , Wang Ying , Yan Jianhua , Wen Nachuan , Xiong Hongjie , Cai Shundong , He Qunye , Peng Dongming , Liu Zhenbao , Liu Yanfei 
Published: June 2020

AbstractDeoxyribonucleic acid (DNA) has been widely used to construct homogeneous structures with increasing complexity for biological and biomedical applications due to their powerful functionalities. Especially, dynamic DNA assemblies (DDAs) have demonstrated the ability to simulate molecular motions and fluctuations in bionic systems. DDAs, including DNA robots, DNA probes, DNA nanochannels, DNA templates, etc., can perform structural transformations or predictable behaviors in response to corresponding stimuli and show potential in the fields of single molecule sensing, drug delivery, molecular assembly, etc. A wave of exploration of the principles in designing and usage of DDAs has occurred, however, knowledge on these concepts is still limited. Although some previous reviews have been reported, systematic and detailed reviews are rare. To achieve a better understanding of the mechanisms in DDAs, herein, the recent progress on the fundamental principles regarding DDAs and their applications are summarized. The relative assembly principles and computer‐aided software for their designing are introduced. The advantages and disadvantages of each software are discussed. The motional mechanisms of the DDAs are classified into exogenous and endogenous stimuli‐triggered responses. The special dynamic behaviors of DDAs in biomedical applications are also summarized. Moreover, the current challenges and future directions of DDAs are proposed.
Antiphase Boundaries as Faceted Metallic Wires in 2D Transition Metal Dichalcogenides
Authors: Kim Jung Hwa , Kim Se‐Yang , Park Sung O. , Jung Gwan Yeong , Song Seunguk , Sohn Ahrum , Kim Sang‐Woo , Kwak Sang Kyu , Kwon Soon‐Yong , Lee Zonghoon 
Published: June 2020

AbstractAntiphase boundaries (APBs) in 2D transition metal dichalcogenides have attracted wide interest as 1D metallic wires embedded in a semiconducting matrix, which could be exploited in fully 2D‐integrated circuits. Here, the anisotropic morphologies of APBs (i.e., linear and saw‐toothed APBs) in the nanoscale are investigated. The experimental and computational results show that despite their anisotropic nanoscale morphologies, all APBs adopt a predominantly chalcogen‐oriented dense structure to maintain the energetically most stable atomic configuration. Moreover, the effect of the nanoscale morphology of an APB on electron transport from two‐probe field effect transistor measurements is investigated. A saw‐toothed APB has a considerably lower electron mobility than a linear APB, indicating that kinks between facets are the main factors of scattering. The observations contribute to the systematical understanding of the faceted APBs and its impact on electrical transport behavior and it could potentially extend the applications of 2D materials through defect engineering to achieve the desired properties.
Modeling and Simulation of Flow Batteries
Authors: Esan Oladapo Christopher , Shi Xingyi , Pan Zhefei , Huo Xiaoyu , An Liang , Zhao T.S. 
Published: June 2020

AbstractFlow batteries have received extensive recognition for large‐scale energy storage such as connection to the electricity grid, due to their intriguing features and advantages including their simple structure and principles, long operation life, fast response, and inbuilt safety. Market penetration of this technology, however, is still hindered by some critical issues such as electroactive species crossover and its corresponding capacity loss, undesirable side reactions, scale‐up and optimization of structural geometries at different scales, and battery operating conditions. Overcoming these remaining challenges requires a comprehensive understanding of the interrelated structural design parameters and the multivariable operations within the battery system. Numerical modeling and simulation are effective tools not only for gaining an understanding of the underlying mechanisms at different spatial and time scales of flow batteries but also for cost‐effective optimization of reaction interfaces, battery components, and the entire system. Here, the research and development progress in modeling and simulation of flow batteries is presented. In addition to the most studied all‐vanadium redox flow batteries, the modelling and simulation efforts made for other types of flow battery are also discussed. Finally, perspectives for future directions on model development for flow batteries, particularly for the ones with limited model‐based studies are highlighted.
Phosphine‐Catalyzed δ‐Addition Reaction of γ‐Substituted Allenoates with Isatin Derivatives
Authors: Wu Lulu , Chen Kaihong , Huang You , Li Er‐Qing 
Published: June 2020

AbstractA novel phosphine‐catalyzed δ‐addition reaction between allenoates and isatin derivatives has been developed. In this reaction, γ‐substituted allenoates were used as a novel C1 synthon to produce oxindole derivatives in good yields and highly diastereoselectivities. Based on the previous mechanistic studies, a proposed phosphine‐catalyzed δ‐addition reaction has been outlined.
Odontochronologies in male and female mandrills (Mandrillus sphinx) and the development of dental sexual dimorphism
Authors: Dirks Wendy , Lemmers Simone A. M. , Ngoubangoye Barthélémy , Herbert Anaïs , Setchell Joanna M. 
Published: June 2020

AbstractObjectivesWe examine how dental sexual dimorphism develops in mandrills, an extremely sexually dimorphic primate. We aimed to (a) establish the chronology of dental development (odontochronology) in male and female mandrills, (b) understand interindividual and intersex variation in odontochronologies, and (c) determine how dental sexual dimorphism is achieved.Materials and MethodsWe prepared histological ground sections from the permanent teeth of four female and four male mandrills from the semi‐free ranging colony at the Centre International de Recherches Médicales, Franceville, Gabon. We used the microscopic growth increments in the sections to create odontochronologies. We compared ages at crown initiation, crown formation times (CFT) and crown extension rates (CER) between individuals and sexes to assess interindividual and intersex variation.ResultsAll mandrill teeth are sexually dimorphic in size. Dental sexual dimorphism in mandrills is achieved via sex differences in the duration of growth (bimaturism) and in growth rates. We also found interindividual and intersex variation in the ages at initiation and completion of crown formation.DiscussionOur results show that the rate of ameloblast differentiation varies between individuals and that selection for both the age at tooth initiation and CER has occurred independently in males and females to ensure that the teeth develop at appropriate times relative to the growth of the sexually dimorphic jaws. They also show that canine dimorphism is achieved through differences in both CER and CFT, unlike extant great apes or Cantius. Given at least three mechanisms for achieving canine dimorphism, we need more information to trace the evolution of this trait in primates.
Strain‐Gradient‐Induced Modulation of Carrier Density and Mobility at the LaAlO3/SrTiO3 Heterointerface
Authors: Zhang Zhe , Jiang Weimin , Liu Kejian , Liu Mingrui , Meng Jianchao , Wu Lingyan , Shao Tingna , Ling Jingzhuo , Yao Chunli , Xiong Changmin , Dou Ruifen , Nie Jiacai 
Published: June 2020

AbstractA strain gradient induced by mechanical bending on a SrTiO3 substrate is demonstrated, and has a pronounced influence on the carrier density and mobility of the interfacial 2D electron gas at the LaAlO3/SrTiO3 heterointerface. Tensile and compressive strain gradients represent two states of upward and downward bending. Under the tensile strain gradient, the carrier density decreases and the mobility has about 200% increase. Conversely, under the compressive strain gradient, the mobility decreases and the carrier density increases by up to 107%. These results demonstrate a range of opportunities to modulate the carrier density and mobility at oxide heterointerface and open up a promising way for further research on application of oxide devices.
Synthesis of Acylboron Compounds
Authors: Wu Dino , Taguchi Jumpei , Tanriver Matthias , Bode Jeffrey W. 
Published: June 2020

AbstractAcylboron compounds are emerging as versatile functional groups with applications in multiple research fields. Their synthesis, however, is still challenging and requires innovative methods. This Minireview provides an overview on the obstacles of acylboron synthesis and highlights notable advances within the last three years on new strategies to overcome the challenges posed by the formation of acyl–boron bonds.
Pd‐Senphos Catalyzed trans‐Selective Cyanoboration of 1,3‐Enynes
Authors: Zhang Yuanzhe , Li Bo , Liu Shih‐Yuan 
Published: June 2020

AbstractThe first trans‐selective cyanoboration reaction of an alkyne, specifically a 1,3‐enyne, is described. The reported palladium‐catalyzed cyanoboration of 1,3‐enynes is site‐, regio‐, and diastereoselective, and is uniquely enabled by the 1,4‐azaborine‐based Senphos ligand structure. Tetra‐substituted alkenyl nitriles are obtained providing useful boron‐dienenitrile building blocks that can be further functionalized. The utility of our method has been demonstrated with the synthesis of Satigrel, an anti‐platelet aggregating agent.
Unilateral fluorierte Acene: Synthese und Festkörpereigenschaften
Authors: Hofmann Philipp E. , Tripp Matthias W. , Bischof Daniel , Grell Yvonne , Schiller Anna L. C. , Breuer Tobias , Ivlev Sergei I. , Witte Gregor , Koert Ulrich 
Published: June 2020

AbstractDie rasche Entwicklung der organischen Elektronik hängt eng mit der Verfügbarkeit molekularer Materialien mit spezifischen elektronischen Eigenschaften zusammen. Hier stellen wir einen neuen Syntheseweg vor, der eine unilaterale Funktionalisierung von Acenen entlang ihrer langen Seite ermöglicht. Dies wird durch die Synthese von 1,2,10,11,12,14‐Hexafluorpentacen (1) und dem verwandten 1,2,9,10,11‐Pentafluortetracen (2) demonstriert. Quantenchemische DFT‐Rechnungen in Kombination mit optischen und röntgenabsorptionsspektroskopischen Daten zeigen, dass die einzelnen molekularen Eigenschaften von 1 ein Bindeglied zwischen den organischen Halbleitermodellsystemen Pentacen (PEN) und Perfluorpentacen (PFP) darstellen. Im Gegensatz dazu zeigt die Kristallstrukturanalyse ein anderes Packungsmotiv als für diese beiden Referenzmoleküle, was mit unterschiedlichen F⋅⋅⋅H‐Wechselwirkungen in Verbindung gebracht werden kann, die in einer Hirshfeld‐Oberflächenanalyse identifiziert wurden und auch Festkörpereigenschaften wie die Exzitonenbindungsenergie und die Sublimationsenthalpie beeinflussen.
Late‐Stage Peptide Macrocyclization by Palladium‐Catalyzed Site‐Selective C−H Olefination of Tryptophan
Authors: Bai Zengbing , Cai Chuangxu , Sheng Wangjian , Ren Yuxiang , Wang Huan 
Published: June 2020

AbstractTransition‐metal‐catalyzed C−H activation has shown potential in the functionalization of peptides with expanded structural diversity. Herein, the development of late‐stage peptide macrocyclization methods by palladium‐catalyzed site‐selective C(sp2)−H olefination of tryptophan residues at the C2 and C4 positions is reported. This strategy utilizes the peptide backbone as endogenous directing groups and provides access to peptide macrocycles with unique Trp–alkene crosslinks.
Mutant‐Selective Allosteric EGFR Degraders are Effective Against a Broad Range of Drug‐Resistant Mutations
Authors: Jang Jaebong , To Ciric , De Clercq Dries J. H. , Park Eunyoung , Ponthier Charles M. , Shin Bo Hee , Mushajiang Mierzhati , Nowak Radosław P. , Fischer Eric S. , Eck Michael J. , Jänne Pasi A. , Gray Nathanael S. 
Published: June 2020

AbstractTargeting epidermal growth factor receptor (EGFR) through an allosteric mechanism provides a potential therapeutic strategy to overcome drug‐resistant EGFR mutations that emerge within the ATP binding site. Here, we develop an allosteric EGFR degrader, DDC‐01‐163, which can selectively inhibit the proliferation of L858R/T790M (L/T) mutant Ba/F3 cells while leaving wildtype EGFR Ba/F3 cells unaffected. DDC‐01‐163 is also effective against osimertinib‐resistant cells with L/T/C797S and L/T/L718Q EGFR mutations. When combined with an ATP‐site EGFR inhibitor, osimertinib, the anti‐proliferative activity of DDC‐01‐163 against L858R/T790M EGFR‐Ba/F3 cells is enhanced. Collectively, DDC‐01‐163 is a promising allosteric EGFR degrader with selective activity against various clinically relevant EGFR mutants as a single agent and when combined with an ATP‐site inhibitor. Our data suggests that targeted protein degradation is a promising drug development approach for mutant EGFR.
Synthesis and Post‐Synthesis Transformation of Germanosilicate Zeolites
Authors: Opanasenko Maksym , Shamzhy Mariya , Wang Yunzheng , Yan Wenfu , Nachtigall Petr , Čejka Jiří 
Published: June 2020

AbstractZeolites are one of the most important heterogeneous catalysts, with a high number of large‐scale industrial applications. While the synthesis of new zeolites remain rather limited, introduction of germanium has substantially increased our ability to not only direct the synthesis of zeolites but also to convert them into new materials post‐synthetically. The smaller Ge‐O‐Ge angles (vs. Si‐O‐Si) and lability of the Ge−O bonds in aqueous solutions account for this behaviour. This Minireview discusses critical aspects of germanosilicate synthesis and their post‐synthesis transformations to porous materials.
A turn‐on fluorescence strategy for biothiols determination by blocking Hg(II)‐mediated fluorescence quenching of adenine‐rich DNA‐templated gold nanoclusters
Authors: Wang Hai‐Bo , Mao An‐Li , Li Yong‐Hong , Gan Tian , Liu Yan‐Ming 
Published: June 2020

AbstractFluorescent adenine (A)‐rich DNA‐templated gold nanoclusters were demonstrated to be a novel probe for determination of biothiols (including cysteine, glutathione, and homocysteine). Fluorescence intensity of adenine‐rich DNA‐templated gold nanoclusters could be greatly quenched by Hg(II) ions through the formation of a gold nanoclusters–Hg(II) system. When biothiols (cysteine as the model) were introduced into the system, the fluorescence intensity recovered due to the formation of a more stable Hg(II)‐thiol coordination complex using Hg‐S metal–ligand bonds, which inhibited the Hg(II)‐mediated fluorescence quenching of adenine‐rich DNA‐templated gold nanoclusters. Based on this fluorescence phenomenon, an on–off–on fluorescence strategy was designed for the sensitive determination of biothiols. The method allowed sensitive detection of cysteine with a linear detection range from 100 nM to 5 μM and a limit of detection of 30 nM. Additionally, the assay can be applied for detection of biothiol levels in human plasma samples. Therefore, it can provide a simple and rapid fluorescent platform for biothiol detection.
Computer graphics simulation of natural mummification by desiccation
Authors: Frerichs Dhana , Vidler Andrew , Gatzidis Christos 
Published: June 2020

AbstractOrganic bodies are subject to internal processes after death, causing significant structural, and optical changes. Mummification by desiccation leads to volume shrinkage, skin wrinkling, and discoloration. We propose a method to simulate the process of mummification by desiccation and its effects on the corpse's morphology and appearance. The mummifying body is represented by a layered model consisting of a tetrahedral mesh, representing the volume, plus a high resolution triangle surface mesh representing the skin. The finite element method is used to solve the moisture diffusion and the resulting volume deformations. Skin wrinkling is achieved using position based dynamics. In order to model a visually believable reproduction of the skin coloration changes due to mummification, a skin shading approach is used that considers moisture content, hemoglobin content, and oxygen saturation. The main focus of the work in this article is to recreate the appearance changes of mummification by desiccation, which, to the best of our knowledge, has not been attempted before in computer graphics to this level of realism. The suggested approach is able to model changes in the internal structure and the surface appearance of the body which resemble the postmortem processes of natural mummification by desiccation.
Tumor‐Suppressor p53TAD1–60 Forms a Fuzzy Complex with Metastasis‐Associated S100A4: Structural Insights and Dynamics by an NMR/MD Approach
Authors: Dudás Erika F. , Pálfy Gyula , Menyhárd Dóra K. , Sebák Fanni , Ecsédi Péter , Nyitray László , Bodor Andrea 
Published: June 2020

AbstractConformationally flexible protein complexes represent a major challenge for structural and dynamical studies. We present herein a method based on a hybrid NMR/MD approach to characterize the complex formed between the disordered p53TAD1–60 and the metastasis‐associated S100A4. Disorder‐to‐order transitions of both TAD1 and TAD2 subdomains upon interaction is detected. Still, p53TAD1–60 remains highly flexible in the bound form, with residues L26, M40, and W53 being anchored to identical hydrophobic pockets of the S100A4 monomer chains. In the resulting “fuzzy” complex, the clamp‐like binding of p53TAD1–60 relies on specific hydrophobic anchors and on the existence of extended flexible segments. Our results demonstrate that structural and dynamical NMR parameters (cumulative Δδ, SSP, temperature coefficients, relaxation time, hetNOE) combined with MD simulations can be used to build a structural model even if, due to high flexibility, the classical solution structure calculation is not possible.
Transcatheter aortic valve replacement in patients with severe comorbidities: A retrospective cohort study
Authors: Tang Liang , Sorajja Paul , Mooney Michael , Garberich Ross , Kunz Miranda , Stanberry Larissa I. , Ahmed Aisha , Bradley Steven M. , Witt Dawn , Bae Richard , Niikura Hiroki , Steffen Robert , Gössl Mario 
Published: June 2020

AbstractObjectiveTo investigate the long‐term outcomes of patients with severe comorbidities (sCM) undergoing transcatheter aortic valve replacement (TAVR).BackgroundThe benefit of TAVR may be limited among patients with sCM due to a lack of mortality‐ or quality‐of‐life‐benefit.MethodsAll TAVR patients in the Allina Health System between January 1, 2011 and August 7, 2018 were included (n = 890, 82 ± 8 years, 55% men). sCM included: severe lung disease, severe liver disease, end‐stage renal disease, severe, severe dementia, severe dilated cardiomyopathy, and frailty. Outcomes between patients with (n = 215, 24%) and without (n = 675, 76%) sCM were compared.ResultsAt baseline, patients with sCM had worse symptoms, higher STS‐PROM and a lower Kansas City Cardiomyopathy Questionnaire (KCCQ) score compared to those without. During a median follow‐up of 15 months (IQR, 7–29 months), there were 208 (23%) deaths. Patients with sCM had a lower 3‐year survival free from all‐cause mortality (40% vs. 79%, p < .001), and lower 3‐year survival free from the composite endpoint of all‐cause mortality, re‐hospitalization for heart failure, myocardial infarction or stroke (31% vs. 64%, p < .001) compared to those without sCM. The estimated monthly increase in KCCQ scores following TAVR was 1.5, 95%CI (1.3, 1.7), p < .001 irrespective of sCM grouping. From Cox regression analysis, severe comorbidities, with the exception of liver disease, were associated with an increased risk of all‐cause mortality and any additional comorbidity was associated with a multiplicative increase in risk of mortality of 2.8 (95%CI 2.3, 3.6), p < .001.ConclusionsTAVR patients with sCM have poor 3‐year outcomes but may experience improvements in their quality of life.
Post‐Lithium‐Ion Battery Era: Recent Advances in Rechargeable Potassium‐Ion Batteries
Authors: Wang Bo , Ang Edison Huixiang , Yang Yang , Zhang Yufei , Ye Minghui , Liu Qi , Li Cheng Chao 
Published: June 2020

AbstractLithium shortage and the growing demand for electricity storage has encouraged researchers to look for new alternative energy‐storage materials. Due to abundant potassium resources, similar redox potential to lithium metal, and low cost, potassium‐ion batteries (PIBs), as one of the promising alternatives, have been applied in energy‐storage research recently. However, PIBs do not have adequate competition in their electrochemical efficiency because the molar volume of potassium ions is higher than those in lithium and sodium ions. Therefore, for better application and development of PIBs, finding suitable anode and cathode materials is currently the most important task. The latest developments in electrode materials for PIBs have been outlined in depth in this review. It focuses on the structural design and synthetic methods for novel electrode materials, ingenious optimization and tuning strategies, and explains the intrinsic reaction mechanism. The effects of organic electrolytes and aqueous electrolytes on battery systems are compared and clarified. Finally, theoretical and viable insights are given to the challenges posed by the creation and practical application of PIBs in the future.
DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets
Authors: Semmeq Abderrahmane , Badawi Michael , Hasnaoui Abdellatif , Ouaskit Said , Monari Antonio 
Published: June 2020

AbstractThe effect of ionizing radiation on DNA constituents is a widely studied fundamental process using experimental and computational techniques. In particular, radiation effects on nucleobases are usually tackled by mass spectrometry in which the nucleobase is embedded in a water nanodroplet. Here, we present a multiscale theoretical study revealing the effects and the dynamics of water droplets towards neutral and ionized thymine. In particular, by using both hybrid quantum mechanics/molecular mechanics and full ab initio molecular dynamics, we reveal an unexpected proton transfer from thymine cation to a nearby water molecule. This leads to the formation of a neutral radical thymine and a Zundel structure, while the hydrated proton localizes at the interface between the deprotonated thymine and the water droplet. This observation opens entirely novel perspectives concerning the reactivity and further fragmentation of ionized nucleobases.
Hollow Porous MnFe2O4 Sphere Grown on Elm‐Money‐Derived Biochar towards Energy‐Saving Full Water Electrolysis
Authors: Liu Xia , Huo Yu‐Qiu , Yan Li‐Kai , Fan Na , Cai Kui‐Zhe , Su Zhong‐Min 
Published: June 2020

AbstractThe development of inexpensive and efficient bifunctional electrocatalysts is significant for widespread practical applications of overall water splitting technology. Herein, a one‐pot solvothermal method is used to prepare hollow porous MnFe2O4 spheres, which are grown on natural‐abundant elm‐money‐derived biochar material to construct MnFe2O4/BC composite. When the overpotential is 156 mV for both the oxygen evolution reaction and the hydrogen evolution reaction, the current density reaches up to 10 mA cm−2, and its duration is 10 h. At 1.51 V, the overall water decomposition current density of 10 mA cm−2 can be obtained in 1 m KOH. This work proves that elm‐money‐derived biochar is a valid substrate for growing hollow porous spheres. MnFe2O4/BC give a promising general strategy for preparing the effective and stable bifunctional catalysis that can be expand to multiple transition metal oxide.