bluuebunny/crossref_metadata_2025_split huggingface dataset:
Ten‐Minute Protein Purification and Surface Tethering for Continuous‐Flow Biocatalysis
Authors: Britton Joshua , Dyer Rebekah P. , Majumdar Sudipta , Raston Colin L. , Weiss Gregory A. 
Published: January 2017

AbstractNature applies enzymatic assembly lines to synthesize bioactive compounds. Inspired by such capabilities, we have developed a facile method for spatially segregating attached enzymes in a continuous‐flow, vortex fluidic device (VFD). Fused Hisn‐tags at the protein termini allow rapid bioconjugation and consequent purification through complexation with immobilized metal affinity chromatography (IMAC) resin. Six proteins were purified from complex cell lysates to average homogeneities of 76 %. The most challenging to purify, tobacco epi‐aristolochene synthase, was purified in only ten minutes from cell lysate to near homogeneity (>90 %). Furthermore, this “reaction‐ready” system demonstrated excellent stability during five days of continuous‐flow processing. Towards multi‐step transformations in continuous flow, proteins were arrayed as ordered zones on the reactor surface allowing segregation of catalysts. Ordering enzymes into zones opens up new opportunities for continuous‐flow biosynthesis.
Effect of solvent coordination on the structure of β‐diketone‐based vanadyl complexes and assessment of in vitro antidiabetic activity and cytotoxicity
Authors: Chinthala Chinna Pullaih , Angappan Sheela 
Published: January 2017

The physicochemical properties, thereby the biological efficacy, of metal complexes are affected based on their structure and geometry that vary in the presence of coordinating and non‐coordinating solvents. To investigate this, in the present work, we synthesized three hitherto unreported β‐diketone‐based oxovanadium(IV) complexes, namely [VO(tfdmh)2] (tfdmh =1,1,1‐trifluro‐5,5‐dimethyl‐2,4‐hexanedione), [VO(dmh)2] (dmh = 2,2‐dimethyl‐3,5‐hexanedione) and [VO(dbm)2] (dbm = 1,3‐diphenylpropane‐1,3‐dione), and characterized them using electron paramagnetic resonance, UV–visible, Fourier transform infrared and electrospray ionization mass spectroscopies and single‐crystal X‐ray diffraction. The structural changes in the presence of dichloromethane, dimethylsulfoxide and dimethylformamide were analysed using spectroscopic techniques. Further, in vitro glucose uptake efficacy and cytotoxicity were assessed using C2C12 (rat skeletal muscle) and HeLa (human cervical cancer) cell lines, respectively.
Heads you win, tails you lose: Life‐history traits predict invasion and extinction risk of the world's freshwater fishes
Authors: Liu Chunlong , Comte Lise , Olden Julian D. 
Published: January 2017

Abstract

Freshwater fishes have the distinction of being both a highly imperilled taxonomic group as well as one that has produced many invasive species with widespread ecological impacts. Faced with the difficult task of identifying those species with the greatest need for management action, ecologists have turned to using predictive suites of ecological and life‐history traits to provide reasonable estimates of fish invasion and extinction risk. Whether traits associated with invasiveness are the inverse of those associated with imperillment, known as the ‘two‐sides‐of‐the‐same‐coin’ hypothesis, remains unclear.
A global trait analysis (including maximum total body size, longevity, size at maturation, age at maturation, fecundity and egg size) for 6293 freshwater fishes was conducted to examine the trait correlates of species proneness to invasion or extinction. A meta‐analytical procedure was deployed using univariate and multivariate trait analyses that accounted for the effects of shared phylogeny.
Mean trait differences (measured as Hedges' d effect size) were found between invasive and threatened species when compared with native species, thus supporting the two‐sides‐of‐the‐same‐coin hypothesis for freshwater fish. Invasive species were characterized by larger body size, greater longevity, delayed maturation and higher fecundity than threatened species. Furthermore, invasive species were found to display greater trait variability compared with threatened species, suggesting that different traits may be selected at different stages of the invasion process (from pathway entrainment to establishment) whereas more specific trait combinations may predispose species to higher extinction risk.
The present study demonstrated a strong trait basis to global‐scale invasion risk and extinction vulnerability for freshwater fishes. Given that both time and resources are too limited for detailed species‐by‐species assessments, the results suggest that trait correlates provide a reasonable estimate of invasion and extinction risk that can inform more targeted and proactive conservation strategies.
Ultralong Hydroxyapatite Nanowire/Collagen Biopaper with High Flexibility, Improved Mechanical Properties and Excellent Cellular Attachment
Authors: Sun Tuan‐Wei , Zhu Ying‐Jie , Chen Feng , Zhang Yong‐Gang 
Published: January 2017

AbstractHighly flexible hydroxyapatite/collagen (HAP/Col) composite membranes are regarded to be significant for guided bone regeneration application owing to their similar chemical composition to that of natural bone, excellent bioactivity and good osteoconductivity. However, the mechanical strength of the HAP/Col composite membranes is usually weak, which leads to difficult surgical operations and low mechanical stability during the bone healing process. Herein, highly flexible ultralong hydroxyapatite nanowires/collagen (UHANWs/Col) composite biopaper sheets with weight fractions of UHANWs ranging from 0 to 100 % are facilely synthesized. The UHANWs are able to weave with each other to construct a three‐dimensional fabric structure in the collagen matrix, providing a strong interaction between UHANWs and an intermolecular force between UHANWs and the collagen matrix. The as‐prepared UHANWs/Col composite biopaper exhibits improved mechanical properties and high flexibility. More importantly, the as‐prepared highly flexible 70 wt % UHANWs/Col composite biopaper exhibits an excellent cytocompatibility and outstanding cellular attachment performance as compared with the pure collagen and 70 wt % HAP nanorods/Col membranes. In consideration of its superior mechanical properties and outstanding cellular attachment performance, the as‐prepared UHANWs/Col composite biopaper is promising for applications in various biomedical fields such as guided bone regeneration.
Microbiome engineering: Current applications and its future
Authors: Foo Jee Loon , Ling Hua , Lee Yung Seng , Chang Matthew Wook 
Published: January 2017

AbstractMicrobiomes exist in all ecosystems and are composed of diverse microbial communities. Perturbation to microbiomes brings about undesirable phenotypes in the hosts, resulting in diseases and disorders, and disturbs the balance of the associated ecosystems. Engineering of microbiomes can be used to modify structures of the microbiota and restore ecological balance. Consequently, microbiome engineering has been employed for improving human health and agricultural productivity. The importance and current applications of microbiome engineering, particularly in humans, animals, plants and soil is reviewed. Furthermore, we explore the challenges in engineering microbiome and the future of this field, thus providing perspectives and outlook of microbiome engineering.
A New Depigmenting‐Antifungal Methylated Grindelane from Grindelia chiloensis
Authors: de los A. Mesurado María , Arias Cassará María L. , Misico Rosana , Bardón Alicia , Ybarra María I. , Cartagena Elena 
Published: January 2017

The new methylated grindelane diterpenoid, 7β‐hydroxy‐8(17)‐dehydrogrindelic acid (1b), together with the known 7α‐hydroxy‐8(17)‐dehydrogrindelic acid (2a), 6‐oxogrindelic acid (3a), 4β‐hydroxy‐6‐oxo‐19‐norgrindelic (4a), 19‐hydroxygrindelic acid (5a), 18‐hydroxygrindelic acid (6a), 4α‐carboxygrindelic acid (7a), 17‐hydroxygrindelic acid (8a), 6α‐hydroxygrindelic acid (9a), 8,17‐bisnor‐8‐oxagrindelic acid (10a), 7α,8α‐epoxygrindelic acid (11a), and strictanonic acid (12a) as methyl esters were obtained from an Argentine collection of Grindelia chiloensis (Cornel.) Cabrera. Their structures and relative configurations were established on the basis of spectroscopic analysis. CHCl3 extract from the aerial parts and their pure compounds were evaluated for their antifungal and depigmenting effects. Methyl ester derivative of 10a (10b) exhibited a remarkable mycelial growth inhibition against Botritis cinerea with an IC50 of 13.5 μg ml−1. While the new grindelane 1b exerted a clear color reduction of the yellow‐orange pigment developed by Fusarium oxysporum against UV‐induced damage.
Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction
Authors: Segler Marwin H. S. , Waller Mark P. 
Published: January 2017

AbstractReaction prediction and retrosynthesis are the cornerstones of organic chemistry. Rule‐based expert systems have been the most widespread approach to computationally solve these two related challenges to date. However, reaction rules often fail because they ignore the molecular context, which leads to reactivity conflicts. Herein, we report that deep neural networks can learn to resolve reactivity conflicts and to prioritize the most suitable transformation rules. We show that by training our model on 3.5 million reactions taken from the collective published knowledge of the entire discipline of chemistry, our model exhibits a top10‐accuracy of 95 % in retrosynthesis and 97 % for reaction prediction on a validation set of almost 1 million reactions.
A Novel Green TiO2 Photocatalyst with a Surface Charge‐Transfer Complex of Ti and Hydrazine Groups
Authors: Tian Lihong , Xu Jilian , Alnafisah Abrar , Wang Ran , Tan Xinyu , Oyler Nathan A. , Liu Lei , Chen Xiaobo 
Published: January 2017

AbstractThe optical property of TiO2 plays an important role in its various and promising photocatalytic applications. Previous efforts in improving its optical properties include doping with various metal and/or non‐metal elements, coupling with other colorful semiconductors or molecules, and hydrogenating to crystalline/disordered core/shell nanostructures. Here, we report a beautiful green TiO2 achieved by forming the charge‐transfer complex of colorless hydrazine groups and surface Ti4+, which extends the optical absorption into the near infrared region (≈1100 nm, 1.05 eV). It shows an enhanced photocatalytic performance in hydrogen generation under simulated sunlight, and degradation of organic pollution under visible light due to an impurity state (about 0.28 eV) resulting in fast electron–hole separation and injection of electrons from the ligand to the conduction band of TiO2. This study demonstrates an alternative approach to tune the optical, impurity state and photocatalytic properties of TiO2 nanoparticles and we believe this will spur a wide interest in related materials and applications.
Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal DyIII Single‐Ion Magnet
Authors: Chen Yan‐Cong , Liu Jun‐Liang , Lan Yanhua , Zhong Zhi‐Qiang , Mansikkamäki Akseli , Ungur Liviu , Li Quan‐Wen , Jia Jian‐Hua , Chibotaru Liviu F. , Han Jun‐Bo , Wernsdorfer Wolfgang , Chen Xiao‐Ming , Tong Ming‐Liang 
Published: January 2017

AbstractThe pentagonal bipyramidal single‐ion magnets (SIMs) are among the most attractive prototypes of high‐performance single‐molecule magnets (SMMs). Here, a fluorescence‐active phosphine oxide ligand CyPh2PO (=cyclohexyl(diphenyl)phosphine oxide) was introduced into [Dy(CyPh2PO)2(H2O)5]Br3⋅2 (CyPh2PO)⋅EtOH⋅3 H2O, and combined dynamic magnetic measurement, optical characterization, ab initio calculation, and magneto‐optical correlation of this high‐performance pseudo‐D5h DyIII SIM with large Ueff (508(2) K) and high magnetic hysteresis temperature (19 K) were performed. This work provides a deeper insight into the rational design of promising molecular magnets.
Acid‐Sensitive BODIPY Dyes: Synthesis through Pd‐Catalyzed Direct C(sp3)−H Arylation and Photophysics
Authors: Chong Hui , Fron Eduard , Liu Zhen , Boodts Stijn , Thomas Joice , Harvey Jeremy N. , Hofkens Johan , Dehaen Wim , Van der Auweraer Mark , Smet Mario 
Published: January 2017

AbstractA novel palladium‐catalyzed direct C(sp3)−H arylation of the methyl group at the 8‐position of BODIPY by bromoarenes was established. A deprotonative cross‐coupling process was supposed to be involved in the reaction. This approach allowed us to attach electron‐donating/withdrawing, halogen substituted aryls and a heteroaryl with a yield running from 55 to 99 %. Novel pH sensors, which in the absence of acid showed the occurrence of photoinduced electron transfer, were synthesized by attaching dimethylaniline to the methyl at the C8‐position of BODIPY. The reference compounds with dimethylaniline directly attached to the C8‐position were also synthesized and besides photoinduced electron transfer also showed a charge‐transfer emission. Their photophysical properties were investigated by steady‐state fluorescence, time‐correlated single‐photon counting and femtosecond fluorescence up‐conversion. Time‐dependent density functional (TD‐DFT) electronic‐structure calculations on the properties of the excited states corresponding to local excitation of the BODIPY core and to charge transfer were conducted. Upon addition of trifluoroacetic acid in toluene and ethanol, the partial fluorescence intensity recovery was at least an order of magnitude more efficient with the newly synthesized sensors compared to the traditional reference sensors. The improved sensitivity of these novel BODIPY‐based pH sensors was attributed to less efficient proton‐coupled electron transfer of the protonated species.
Is Hexachloro‐cyclo‐triphosphazene Aromatic? Evidence from Experimental Charge Density Analysis
Authors: Jancik Vojtech , Cortés‐Guzmán Fernando , Herbst‐Irmer Regine , Matínez‐Otero Diego 
Published: January 2017

AbstractExperimental charge density studies of hexachloro‐cyclo‐triphosphazene (1) and the boat conformation of octachloro‐cyclo‐tetraphosphazene (2 a) were performed to unambiguously describe the origin of the electron delocalization in the P3N3ring in1. The obtained results were compared to DFT studies in the solid state and the gas phase. Electron density analysis revealed a highly polarized nature of the P−N bonds and a modular structure of the P3N3and P4N4rings, which can be separated into independent Cl2PN units with a perfect transferability between the compounds. Further analysis of the source function experimentally proves the presence of negative hyperconjugation involving both out‐of‐plane and in‐plane nitrogen electrons as well as electrons of the chlorine atoms. Finally, these results discard the presence of pseudoaromatic delocalization in the nearly planar P3N3ring.
One‐pot Syntheses of Spinel AB2O4 (A = Ni or Co, B = Mn or Fe) Microspheres with Different Hollow Interiors for Supercapacitors Application
Authors: Liu Ge , Shao Jie , Gao Youjun , Chen Zheng , Qu Qunting 
Published: January 2017

AbstractSpinel NiMn2O4, CoMn2O4, NiFe2O4 and CoFe2O4 hollow microspheres are prepared through an easy and general approach. The preparation procedures include the one‐pot hydrothermal treatment of mixed metal salts and glucose, and subsequent calcination. The different penetration ability of Mn2+ and Fe3+ precursor ions into the interior of glucose‐derived carbon microspheres results in single‐shelled manganites and triple‐shelled ferrites, respectively. Investigations on the electrochemical behaviors of the as‐prepared four bimetal oxides show that they possess good supercapacitive properties in aqueous electrolytes.
BiOI Nanosheets Grown by Chemical Vapor Deposition and Its Conversion to Highly Efficient BiVO4 Photoanode
Authors: Qian Ling , Wang Chongwu , Chen Aiping , Yang Huagui 
Published: January 2017

AbstractBismuth vanadate (BiVO4) has been identified as one of the excellent visible‐light‐responsive photoanode for use in the photoelectrochemical water splitting. Recently intense research efforts have been devoted to the development of highly efficient BiVO4 photoanode. Herein, we reported a low‐cost and scalable method for preparing nanostructured BiVO4 film. A much enhanced photocurrent (1.5 mA•cm−2) was obtained for such film, which was 6.5 times higher than that of planar film at 1.23 V [vs. RHE (Reversible Hydrogen Electrode)]. The method provides an eco‐friendly, reproducible and facile way to scale up on different substrates with attractive potential.
Advances of Aluminum Based Energy Storage Systems
Authors: Fu Lijun , Li Na , Liu Yu , Wang Weigang , Zhu Yusong , Wu Yuping 
Published: January 2017

AbstractRechargeable aluminum based batteries and supercapacitors have been regarded as promising sustainable energy storage candidates, because aluminum metal is the most abundant metal element in the earth crust, and it delivers very high volumetric capacity and acceptable gravimetric capacity. This mini review presents the brief development of Al‐based primary batteries, and introduces the latest advances of rechargeable Al‐based energy storage systems with both nonaqueous and aqueous electrolytes.
Si/C Composites as Negative Electrode for High Energy Lithium Ion Batteries
Authors: Zhang Yi , Zhu Yusong , Fu Lijun , Meng Jixing , Yu Nengfei , Wang Jing , Wu Yuping 
Published: January 2017

AbstractSilicon is very promising negative electrode materials for improving the energy density of lithium‐ion batteries (LIBs) because of its high specific capacity, moderate potential, environmental friendliness, and low cost. However, the volume variation of Si negative electrodes is huge during lithiation/delithiation processes which results in pulverization, low cycling efficiency, and permanent capacity loss. In order to overcome this problem, tremendous efforts have been attempted. Among them the most successful strategy is to incorporate other components into silicon to form composite, especially the carbon medium. In this mini review, the recent progress on Si/C materials used as negative electrode of LIBs is summarized such as Si/amorphous carbon composite, Si/graphene composites, Si/carbon nanotubes or fibers composites. The fabrication, structure, electrochemical performances of different Si/C composites are discussed. In addition, some future directions are pointed out.
Cover Picture: BiOI Nanosheets Grown by Chemical Vapor Deposition and Its Conversion to Highly Efficient BiVO4 Photoanode (Chin. J. Chem. 1/2017)
Authors: Qian Ling , Wang Chongwu , Chen Aiping , Yang Huagui 
Published: January 2017

The cover picture shows a vision of the large scale utilization of the bismuth vanadate photoanode in the water splitting. Bismuth vanadate, due to the appropriate valence band position and bandgap, has risen to be one of the most promising semiconductors for photoelectrochemical water splitting. The enlarged nanoporous bismuth vanadate photoanodes are prepared by chemical vapor deposition and subsequent calcination, which is facile, low‐cost and non‐toxic. The obtained photoanode with high carrier density and filling factor demonstrates excellent performance in photoelectrochemical water splitting and can be further enhanced by doping or coupling to oxygen evolution catalyst. This method paves a promising way for large‐scale production of bismuth‐based semiconductor films. More details are discussed in the article by Yang et al. on page 30–34.
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A Molecular Dynamics–Shared Pharmacophore Approach to Boost Early‐Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator‐Activated Receptor α
Authors: Perricone Ugo , Wieder Marcus , Seidel Thomas , Langer Thierry , Padova Alessandro , Almerico Anna Maria , Tutone Marco 
Published: January 2017

AbstractMolecular dynamics (MD) simulations can be used, prior to virtual screening, to add flexibility to proteins and study them in a dynamic way. Furthermore, the use of multiple crystal structures of the same protein containing different co‐crystallized ligands can help elucidate the role of the ligand on a protein′s active conformation, and then explore the most common interactions between small molecules and the receptor. In this work, we evaluated the contribution of the combined use of MD on crystal structures containing the same protein but different ligands to examine the crucial ligand–protein interactions within the complexes. The study was carried out on peroxisome proliferator‐activated receptor α (PPARα). Findings derived from the dynamic analysis of interactions were then used as features for pharmacophore generation and constraints for generating the docking grid for use in virtual screening. We found that information derived from short multiple MD simulations using different molecules within the binding pocket of the target can improve the early enrichment of active ligands in the virtual screening process for this receptor. In the end we adopted a consensus scoring based on docking score and pharmacophore alignment to rank our dataset. Our results showed an improvement in virtual screening performance in early recognition when screening was performed with the Molecular dYnamics SHAred PharmacophorE (MYSHAPE) approach.
Alcohol intake and mortality among survivors of colorectal cancer: The Cancer Prevention Study II Nutrition Cohort
Authors: Yang Baiyu , Gapstur Susan M. , Newton Christina C. , Jacobs Eric J. , Campbell Peter T. 
Published: January 2017

BACKGROUNDAlcohol consumption is associated with a higher risk of colorectal cancer, but to the authors' knowledge its influence on survival after a diagnosis of colorectal cancer is unclear. The authors investigated associations between prediagnosis and postdiagnosis alcohol intake with mortality among survivors of colorectal cancer.METHODSThe authors identified 2458 men and women who were diagnosed with invasive, nonmetastatic colorectal cancer between 1992 (enrollment into the Cancer Prevention Study II Nutrition Cohort) and 2011. Alcohol consumption was self‐reported at baseline and updated in 1997, 1999, 2003, and 2007. Postdiagnosis alcohol data were available for 1599 participants.RESULTSOf the 2458 participants diagnosed with colorectal cancer, 1156 died during follow‐up through 2012. Prediagnosis and postdiagnosis alcohol consumption were not found to be associated with all‐cause mortality, except for an association between prediagnosis consumption of <2 drinks per day and a slightly lower risk of all‐cause mortality (relative risk [RR], 0.86; 95% confidence interval [95% CI], 0.74‐1.00) compared with never drinking. Alcohol use was generally not associated with colorectal cancer‐specific mortality, although there was some suggestion of increased colorectal cancer‐specific mortality with postdiagnosis drinking (RR, 1.27 [95% CI, 0.87‐1.86] for current drinking of <2 drinks/day and RR, 1.44 [95% CI, 0.80‐2.60] for current drinking of ≥2 drinks/day).CONCLUSIONSThe results of the current study do not support an association between alcohol consumption and all‐cause mortality among individuals with nonmetastatic colorectal cancer. The association between postdiagnosis drinking and colorectal cancer‐specific mortality should be examined in larger studies of individuals diagnosed with nonmetastatic colorectal cancer. Cancer 2017;123:2006–2013. © 2017 American Cancer Society.