bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chiral Discrimination of Ofloxacin Enantiomers Using DNA Double Helix Regulated by Metal Ions
Authors: Fu Yan , Duan Xiaoli , Chen Xiongfei , Zhang Haixiang , Zhang Jinli , Li Wei 
Published: February 2014

ABSTRACTDNA‐based chiral selectors are constructed to discriminate ofloxacin enantiomers through metal‐ion anchoring on a special DNA double helix that contains successive GC pairs. The effects of metal ions involving Mg2+, Ni2+, Cu2+, Ag+, and Pt2+ were studied on the regulation of DNA chiral discrimination towards ofloxacin enantiomers. It is shown that DNA‐Cu(II) complexes exhibit the highest enantioselectivities at the [Cu2+]/base ratio of 0.1. The enantiomeric excess can reach 59% in R‐enantiomer after being adsorbed by the RET‐Cu(II) complex. Stereoselective recognition of ofloxacin enantiomers on the double helix is tunable via external stimulus, providing a programmable desorption process to regenerate DNA. This DNA‐based chiral selector exhibits excellent reusability without apparent loss of enantioselectivity after three cycles of adsorption and desorption. Chirality 26:249–254, 2014. © 2014 Wiley Periodicals, Inc.
Bioraffinerien
Authors: Peters Dietmar , Ulber Roland , Wagemann Kurt 
Published: February 2014

AbstractDie Entwicklung von Bioraffinerien gilt als ein wichtiger Bestandteil zur Lösung zukünftiger globaler Herausforderungen wie etwa die Versorgung einer wachsenden Weltbevölkerung, die Endlichkeit fossiler Ressourcen, oder der Umwelt‐ und Klimaschutz. Bioraffinerien versprechen hohe Effizienz und Nachhaltigkeit bei der stofflichen und energetischen Nutzung von Biomasse, indem sie verschiedene Prozesse integrieren. Bevor Bioraffinerien kommerziell betrieben werden können, besteht jedoch noch erheblicher Forschungsbedarf. Dies betrifft die Integration verschiedener Verfahren zu kohärenten technischen Konzepten, die Hochskalierung vom Labor‐ zum Industriemaßstab, die Rohstoffversorgung, die Optimierung der Verfahren und Produkte der Primär‐ und Sekundärraffination, gerade auch unter dem Gesichtspunkt der Nachhaltigkeit. Die deutsche Roadmap Bioraffinerien erfasst systematisch den aktuellen Stand der Bioraffineriekonzepte, analysiert sie nach ökonomischen und ökologischen Kriterien und gibt konkrete Handlungsempfehlungen für Forschung & Entwicklung. Sie gibt einen umfassenden Überblick über verschiedene Technologien und über die Wege zu ihrer Realisierung. Ziel der Roadmap Bioraffinerien ist es, bis 2030 möglichst effiziente, bedarfsgerechte und ökolo‐gisch vorteilhafte Bioraffinerie‐Konzepte zu entwickeln und zu betreiben.
Bromodomains and Their Pharmacological Inhibitors
Authors: Gallenkamp Daniel , Gelato Kathy A. , Haendler Bernard , Weinmann Hilmar 
Published: February 2014

AbstractOver 60 bromodomains belonging to proteins with very different functions have been identified in humans. Several of them interact with acetylated lysine residues, leading to the recruitment and stabilization of protein complexes. The bromodomain and extra‐terminal domain (BET) proteins contain tandem bromodomains which bind to acetylated histones and are thereby implicated in a number of DNA‐centered processes, including the regulation of gene expression. The recent identification of inhibitors of BET and non‐BET bromodomains is one of the few examples in which effective blockade of a protein–protein interaction can be achieved with a small molecule. This has led to major strides in the understanding of the function of bromodomain‐containing proteins and their involvement in diseases such as cancer and inflammation. Indeed, BET bromodomain inhibitors are now being clinically evaluated for the treatment of hematological tumors and have also been tested in clinical trials for the relatively rare BRD‐NUT midline carcinoma. This review gives an overview of the newest developments in the field, with a focus on the biology of selected bromodomain proteins on the one hand, and on reported pharmacological inhibitors on the other, including recent examples from the patent literature.
A phase 2 trial of dacomitinib (PF‐00299804), an oral, irreversible pan‐HER (human epidermal growth factor receptor) inhibitor, in patients with advanced non–small cell lung cancer after failure of prior chemotherapy and erlotinib
Authors: Reckamp Karen L. , Giaccone Giuseppe , Camidge D. Ross , Gadgeel Shirish M. , Khuri Fadlo R. , Engelman Jeff A. , Koczywas Marianna , Rajan Arun , Campbell Alicyn K. , Gernhardt Diana , Ruiz‐Garcia Ana , Letrent Stephen , Liang Jane , Taylor Ian , O'Connell Joseph P. , Jänne Pasi A. 
Published: February 2014

BACKGROUNDThis phase 2 trial (ClinicalTrials.gov identifier NCT00548093) assessed the efficacy, safety, and impact on health‐related quality of life of dacomitinib (PF‐00299804), an irreversible tyrosine kinase inhibitor (TKI) of human epidermal growth factor receptors (EGFR)/HER1, HER2, and HER4, in patients with KRAS wild‐type non–small cell lung cancer (NSCLC).METHODSPatients with advanced NSCLC, progression on 1 or 2 regimens of chemotherapy and erlotinib, KRAS wild‐type or known EGFR‐sensitizing mutant tumor, and Eastern Cooperative Oncology Group performance status of 0 to 2 received 45 mg of dacomitinib once daily continuously in 21‐day cycles.RESULTSA total of 66 patients enrolled (adenocarcinoma, n = 50; those without adenocarcinoma [nonadenocarcinoma], n = 16). The objective response rate (ORR) for patients with adenocarcinoma (primary endpoint) was 5% (2 partial responses; 1‐sided P = .372 for null hypothesis [H0]: ORR ≤ 5%) and 6% (1 partial response) for patients with nonadenocarcinoma. Responders included: 2 of 25 EGFR mutation‐positive tumors; 1 of 3 EGFR wild‐type with HER2 amplification. Median progression‐free survival was 12 weeks overall (n = 66) and 18 weeks (n = 26) for patients with EGFR mutation‐positive tumors. Common treatment‐related adverse events were of grade 1 or 2 severity, manageable with standard supportive care, and included diarrhea (grade 3 [G3], 12%), acneiform dermatitis (G3, 6%), exfoliative rash (G3, 3%), dry skin (G3, 0%), fatigue (G3, 3%), and stomatitis (G3, 2%). Six patients (9%) discontinued due to treatment‐related adverse events. By patient report, NSCLC symptoms of dyspnea, cough, and pain (chest, arm/shoulder) showed improvement first observed after 3 weeks on therapy.CONCLUSIONSDacomitinib demonstrated preliminary activity and acceptable tolerability in heavily pretreated patients, and may offer benefit in molecularly defined patient subsets. Cancer 2014;120:1145–1154. © 2014 The Authors. Cancer published by Wiley Periodicals, Inc. on behalf of American Cancer Society.
Impact of tyrosine kinase inhibitors on minimal residual disease and outcome in childhood Philadelphia chromosome‐positive acute lymphoblastic leukemia
Authors: Jeha Sima , Coustan‐Smith Elaine , Pei Deqing , Sandlund John T. , Rubnitz Jeffrey E. , Howard Scott C. , Inaba Hiroto , Bhojwani Deepa , Metzger Monika L. , Cheng Cheng , Choi John K. , Jacobsen Jeffrey , Shurtleff Sheila A. , Raimondi Susana , Ribeiro Raul C. , Pui Ching‐Hon , Campana Dario 
Published: February 2014

BACKGROUNDBreakpoint cluster region‐Abelson murine leukemia viral oncogene homolog 1 (BCR‐ABL1) tyrosine kinase inhibitors (TKIs) improve the outcome of patients with childhood Philadelphia chromosome (Ph)‐positive acute lymphoblastic leukemia (ALL) when they are incorporated into postremission induction chemotherapy. To date, no data are available on the impact of TKIs on minimal residual disease (MRD) at the end of induction therapy among patients who have a poor early response to 2 weeks of induction therapy that does not include TKIs.METHODSThe authors analyzed the early response to TKIs during remission induction in children with Ph‐positive ALL who were treated at St. Jude Children's Research Hospital. MRD was measured on days 15 and 42 of induction. TKIs were incorporated into induction therapy on day 22 in the post‐TKI era.RESULTSTKIs produced a marked drop in MRD levels: at the end of remission induction, 9 of 11 patients who received imatinib or dasatinib and conventional induction chemotherapy achieved MRD‐negative status compared with only 2 of 16 patients who received chemotherapy alone (P < .001). The 5‐year event‐free survival rate (± standard deviation) was 68.6% ± 19.2% for the 11 patients who received TKIs versus 31.6% ± 9.9% for the 19 patients who did not (P = .022); notably, 2 of the former group underwent hematopoietic stem cell transplantation versus 15 of the latter group (P = .002). MRD levels and outcomes did not differ significantly among 498 patients with standard‐risk/high‐risk, Ph‐negative ALL who were treated in the pre‐TKI or post‐TKI eras.CONCLUSIONSTKIs administered in the early phases of therapy can dramatically reduce MRD and improve the outcome of childhood Ph‐positive ALL. Cancer 2014;120:1514–1519. © 2014 American Cancer Society.
Parallel resolution of the 3D Helmholtz equation based on multi‐graphics processing unit clusters
Authors: Ortega Gloria , Lobera Julia , García Inmaculada , Pilar Arroyo M. , Garzón Ester M. 
Published: February 2014

SummaryThe resolution of the 3D Helmholtz equation is required in the development of models related to a wide range of scientific and technological applications. For solving this equation in complex arithmetic, the biconjugate gradient (BCG) method is one of the most relevant solvers. However, this iterative method has a high computational cost because of the large sparse matrix and the vector operations involved. In this paper, a specific BCG method, adapted for the regularities of the Helmholtz equation is presented. This BCG is based on the implementation of a novel format (named ‘Regular Format’) that allows the storage of the large sparse matrix involved in the sparse matrix vector product in a compact form. The contribution of this work is twofold: (1) decreasing the memory requirements of the 3D Helmholtz equation using the ‘Regular Format’ and (2) speeding up the resolution of the equation using high performance computing resources. A hybrid Message Passing Interface (MPI)‐graphics processing unit CUDA GPU parallelization that is capable of solving complex problems in short time has carried out (Fast‐Helmholtz). Fast‐Helmholtz combines optimizations at Message Passing Interface and GPU levels to reduce communications costs and to improve the exploitation of GPU architecture. This strategy makes it possible to extend the dimension of the Helmholtz problem to be solved, thanks to the relevant reduction of memory requirements and runtime. Copyright © 2014 John Wiley & Sons, Ltd.
Water‐Soluble Pillararene‐Functionalized Graphene Oxide for In Vitro Raman and Fluorescence Dual‐Mode Imaging
Authors: Zhang Huacheng , Ma Xing , Nguyen Kim Truc , Zeng Yongfei , Tai Shuhui , Zhao Yanli 
Published: February 2014

AbstractThis study provides a successful preparation of biocompatible hybrid materials (1‐GO and 2‐GO) by the integration of graphene oxide (GO) with water‐soluble pillararenes (bolaamphiphile 1 and tadpolelike amphiphile 2) for dual‐mode Raman and fluorescence bioimaging in vitro. The investigations show that pillararenes 1 and 2 were loaded onto the surface of GO through strong hydrogen‐bonding interactions. Aqueous suspensions of 1‐GO and 2‐GO are stable and can be kept for a long time. After confirming their good biocompatibility by using the 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyltetrazolium bromide (MTT) assay, the 1‐GO and 2‐GO hybrids were endocytosed by HeLa cells for in vitro Raman imaging. It was found that 1‐GO presents better Raman imaging than 2‐GO. When a fluorescent guest molecule, bipyridinium derivative 3, was added into the suspensions of the hybrids, the suspensions of 1‐GO and 2‐GO were as stable as the original. The suspensions of the inclusion complexes (1‐GO⋅3 and 2‐GO⋅3) formed from 1‐GO and 2‐GO with 3 can also be endocytosed by HeLa cells to enable in vitro fluorescence imaging to be performed. It was found that 1‐GO⋅3 performs better than 2‐GO⋅3. The current research has determined the capacities of pillararene‐modified GO for combined bioimaging, which paves the way for using these biocompatible materials towards dual‐mode diagnostics.
Interplay between Halogen Bonding and Lone Pair–π Interactions: A Computational and Crystal Packing Study
Authors: Berger Gilles , Soubhye Jalal , van der Lee Arie , Vande Velde Christophe , Wintjens René , Dubois Philippe , Clément Sébastien , Meyer Franck 
Published: February 2014

AbstractThe supramolecular organization of modified thiophenes resulting from N⋅⋅⋅I halogen bonding (XB) has been studied. X‐ray diffraction analyses of two polymorphs of the same supramolecular complex showed an arrangement controlled by halogen‐bonded pyridyl and tetrafluoroiodobenzene rings, one case with and the other without the presence of two different lone pair (lp)⋅⋅⋅π interactions, namely O⋅⋅⋅pyridyl and I⋅⋅⋅tetrafluoroiodobenzene contacts. To shed light on the interplay between these interactions, quantum mechanical calculations were performed at the ωB97X‐D/6‐31+G(d,p) level on both systems in the gas phase. The longer N⋅⋅⋅I distance observed in the crystal structure without lp⋅⋅⋅π interactions was also corroborated by dispersion‐corrected DFT. These results represent the first case in which a synergy between lp⋅⋅⋅π interactions and XB is observed experimentally and confirmed by calculations.
Renewed Geoarchaeological Investigations of Mwanganda's Village (Elephant Butchery Site), Karonga, Malawi
Authors: Wright David K. , Thompson Jessica , Mackay Alex , Welling Menno , Forman Steven L. , Price Gilbert , Zhao Jian‐xin , Cohen Andrew S. , Malijani Oris , Gomani‐Chindebvu Elizabeth 
Published: February 2014

The site of Mwanganda's Village, located along a paleochannel in northern Malawi, is one of only a few sites that have characterized the Middle Stone Age (MSA) of Malawi for decades (Clark & Haynes, ; Clark et al., ; Kaufulu, ). The Malawi Earlier‐Middle Stone Age Project has re‐examined the site using new mapping and chronometric tools in order to reinterpret the site's significance within the context of current debates surrounding human origins and the potential role the environment played in shaping human behavior. The new data do not support the previous hypothesis that the site was an elephant butchery location (contra Clark & Haynes, ; Clark et al., ; Kaufulu, ). Instead, the evidence shows successive colonization of riparian corridors by MSA hunter‐gatherers focused on exploiting localized resources during periods of generally humid climates while other lakes desiccated across Africa. We challenge the hypothesis that stable and intermediately high lake levels within the African Rift Valley System (sensu Trauth et al., ) catalyzed the evolution of regional interaction networks between 42 and 22 ka. Instead, we interpret the evidence to suggest that regional variants of technology persist into the late MSA as foragers focused on exploiting resources from local catchments.
A Magic‐Angle‐Spinning NMR Spectroscopy Method for the Site‐Specific Measurement of Proton Chemical‐Shift Anisotropy in Biological and Organic Solids
Authors: Hou Guangjin , Gupta Rupal , Polenova Tatyana , Vega Alexander J. 
Published: February 2014

AbstractProton chemical shifts are a rich probe of structure and hydrogen‐bonding environments in organic and biological molecules. Until recently, measurements of 1H chemical‐shift tensors have been restricted to either solid systems with sparse proton sites or were based on the indirect determination of anisotropic tensor components from cross‐relaxation and liquid‐crystal experiments. We have introduced a magic‐angle‐spinning approach that permits site‐resolved determination of chemical‐shift‐anisotropy tensors of protons forming chemical bonds with labeled spin 1/2 nuclei in fully protonated solids with multiple sites, including organic molecules and proteins. This approach, originally introduced for the measurements of chemical‐shift tensors of amide protons, is based on three RN‐symmetry‐based experiments, from which the principal components of the 1H chemical‐shift tensor can be reliably extracted by simultaneous triple fit of the data. Herein, we expand our approach to a much more challenging system involving aliphatic and aromatic protons. We start with a review of prior work on experimental NMR spectroscopy and computational quantum chemical approaches for measurements of 1H chemical‐shift tensors and relating these to the electronic structures. We then present our experimental results on U‐13C,15N‐labeled histidine and demonstrate that 1H chemical‐shift tensors can be reliably determined for the 1H15N and 1H13C spin pairs in cationic and neutral forms of histidine. Finally, we demonstrate that the experimental 1H(C) and 1H(N) chemical‐shift tensors are in agreement with DFT calculations; therefore, establishing the usefulness of our method for the characterization of structures and hydrogen‐bonding environments in organic and biological solids.
UV/H2O2, O3 and (photo‐) Fenton as treatment prior to granular activated carbon filtration of biologically stabilized landfill leachate
Authors: Chys Michael , Declerck Wesley , Audenaert Wim T.M. , Van Hulle Stijn W.H. 
Published: February 2014

AbstractBACKGROUNDLandfill leachate requires rigorous treatment to limit environmental impact. Often, granular activated carbon (GAC) filtration is part of the treatment train. Little is known on how a preceding (advanced) oxidation process (AOP) could modify the adsorption properties. As such, different AOPs were compared as preceding step to GAC filtration for treatment of biologically stabilized landfill leachate.RESULTSColumn tests showed that the GAC filters could be used substantially longer (> 14 times compared with untreated leachate) after Fenton treatment. This is in contrast to leachate treated by UV/H2O2 (no improvement) and ozone. For UV/H2O2, most likely, the significant UV absorption of the leachate hindered the production of hydroxyl radicals. Ozonation (65% BOD increase), on the other hand, showed that there might be the potential to reduce costs related to external carbon source dosing by recycling part of the oxidized stream to the biological treatment unit.CONCLUSIONSThe lifetime increase was mostly due to higher removal of COD (up to 63%) as it was clearly indicated that the oxidation processes did not alter the adsorption properties to any great extent. A clear overview of the operational expenses indicated that using a coupled treatment (oxidation + GAC) could lead to a significant cost reduction. © 2014 Society of Chemical Industry
Biorefinery of paulownia by autohydrolysis and soda‐anthraquinone delignification process. Characterization and application of lignin
Authors: Zamudio Minerva A.M. , Alfaro Ascensión , de Alva Hugo E. , García Juan Carlos , García‐Morales Moisés , López Francisco 
Published: February 2014

AbstractBACKGROUNDLignin is one of the most abundant polymers in nature. Its physical and chemical properties confer it a high potential for various uses including the production of thermoplastic matrices. This work characterized various types of lignin obtained by alkaline delignification of paulownia with soda–anthraquinone. The delignification process was carried out with or without previous autohydrolysis. The products obtained after evaporation or acidification were used to produce polylactic acid–lignin composites.RESULTSSubjecting the raw material to autohydrolysis prior to alkaline delignification provided a spent liquor (black liquor) containing an increased amount of extracted lignin (11.9% more than without autohydrolysis) and possessing a higher calorific value (14 822 kJ kg−1) than in the absence of an autohydrolysis stage. Thermogravimetric analysis revealed a strong impact of the autohydrolysis process, which provided residual delignification fractions containing abundant lignin and no degradation products of polysaccharides or other constituents of the raw material. Mechanical dynamics analysis of composites with lignin contents from 12.5 to 30% revealed an increased elastic (storage) modulus (E').CONCLUSIONSSoda lignin has appropriate interaction with the polylactic acid, which allows it to be used for obtaining a composite with adequate physical strength characteristics. © 2014 Society of Chemical Industry
Treatment of secondary effluent from a petrochemical wastewater treatment plant by ozonation‐biological aerated filter
Authors: Wu Changyong , Gao Zhen , Zhou Yuexi , Liu Mingguo , Song Jiamei , Yu Yin 
Published: February 2014

AbstractBACKGROUDSecondary effluent collected from a petrochemical wastewater treatment plant was treated by ozone–biological aerated filter (O3‐BAF) to investigate and evaluate the performance, organics and genotoxicity removal characteristics of this combined advanced treatment process.RESULTSThe average dissolved organic carbon (DOC) of the secondary effluent was approximately 23 mg L−1. When the ozone dosage was 10 mg L−1 and the contact time was 4 min, the DOC removed by O3‐BAF was approximately 9 mg L−1 during which 37% was removed by ozonation and 63% by BAF. The ozonation changed the percentage of the small molecular size organics (< 1 k) increasing from 54% to 67%, and the high molecular size organics (> 100 k) decreasing from 26% to 8%. More than 85% of the genotoxicity of the chemical secondary effluent was removed in the ozonation unit. The genotoxicity of the BAF effluent was less than 0.71 µg‐4‐nitroquinoline‐N‐oxide L−1.CONCLUSIONOzonation can change the organics molecular size, increase the biodegradability and obviously reduce the genotoxicity of petrochemical secondary effluent. The O3–BAF process is suitable for the advanced treatment of petrochemical secondary effluent. © 2014 Society of Chemical Industry
Factors contributing to emergency department care within 30 days of hospital discharge and potential ways to prevent it: Differences in perspectives of patients, caregivers, and emergency physicians
Authors: Suffoletto Brian , Hu Jennifer , Guyette Maria , Callaway Clifton 
Published: February 2014

BACKGROUNDIdentifying needs in patients who utilize the emergency department (ED) soon after being discharged from inpatient care is essential for planning appropriate care‐transition interventions.OBJECTIVETo examine differences in stakeholder perspectives on reasons for ED care soon after hospital discharge and interventions that could be useful to prevent these ED visits.DESIGN AND MEASUREMENTSA convenience sample of 135 patients who presented to an urban teaching hospital ED <30 days after last hospital discharge, their caregivers (when present), and emergency physicians were administered identical structured surveys. Concordance and agreement rates between patient‐physician and patient‐caregiver dyads were calculated.RESULTSConcordances between stakeholders were poor, with weighted kappas ranging from 0.02 to 0.34 for patient‐physician dyads and 0.03 to 0.68 for patient‐caregiver dyads. Emergency physicians and caregivers identified factors between 1% and 42% of the time the patients did not. Less than half of any stakeholder could identify an intervention to potentially prevent the ED visit.CONCLUSIONSOur findings suggest the difficulty in forming unified definitions for root cause of ED visits soon after hospital discharge and support the use of multiple stakeholders in identifying appropriate targets for care‐transition interventions. Journal of Hospital Medicine 2014;9:315–319. © 2014 Society of Hospital Medicine