bluuebunny/crossref_metadata_2025_split huggingface dataset:
Geometrical constraints limiting the poly(ADP‐ribose) conformation investigated by molecular dynamics simulation
Authors: D'Annessa Ilda , Coletta Andrea , Desideri Alessandro 
Published: May 2013

ABSTRACTPoly(ADP‐ribosylation) is a post‐transductional modification that regulates protein's function. Most of the proteins subjected to this control mechanism belong to machineries involved in DNA damage repair, or DNA interacting proteins. Poly(ADP‐ribose) polymers are long chains of even 100 monomer length that can be branched at several positions but, not withstanding its importance, nothing is known concerning its structure. To understand, which are the geometrical parameters that confer to the polymer the structural constraints that determine its interaction with the target proteins, we have performed molecular dynamics of three chains of different length, made by 5, 25, and 30 units, the last one being branched. Analysis of the simulations allowed us to identify the main intra‐ and inter‐monomer dihedral angles that govern the structure of the polymer that however, does not reach a unique definite conformation. © 2013 Wiley Periodicals, Inc. Biopolymers 101: 78–86, 2014.
Introducing tangible objects into motion controlled gameplay using Microsoft® Kinect TM
Authors: Bozgeyikli Gamze , Bozgeyikli Evren , İşler Veysi 
Published: May 2013

ABSTRACTImprovements in ways of game controlling in recent years yielded higher level of interaction. Release of motion controller devices changed conventional ways of controlling games that have been used so far. Microsoft ®; Kinect™ (Microsoft Corporation, WA, USA) recognizes motions of the players as game controlling inputs. Although touchless interaction is perceived to be attractive, games mimicking real life activities may benefit from hand‐held tangible objects for the player to get more involved into game. In this study, a tangible gameplay interaction method is developed using Microsoft ®; Kinect™ that senses hand‐held objects with their dimensions and incorporates them into gameplay. Proposed algorithm is implemented on an experimental game, and a user study is performed to measure effects of tangible interaction on Kinect gameplay experience. Results revealed that an improved gameplay with more natural and accurate motion controlling is achieved. Copyright © 2013 John Wiley & Sons, Ltd.
Future Production Concepts in the Chemical Industry: Modular – Small‐Scale – Continuous
Authors: Bieringer T. , Buchholz S. , Kockmann N. 
Published: May 2013

AbstractModular continuous production concepts are already successfully applied in research, development, and piloting of a series of chemical compounds in the markets of fine chemistry and pharmaceutical products. Besides, first case studies for the application of those concepts in industrial scale are reported. Current European research projects focus to proof their applicability in a broader range. The elaborated know‐how will be commercially used in a franchise between BTS, INVITE, Ehrfeld Mikrotechik BTS, and further partners in the product Flonamic®. One core element of these production concepts are micro‐ and milli‐structured devices assisting continuous‐flow processes due to their superior transport characteristics and small holdup. In small‐scale production concepts, these special devices have to be considered together with conventional technology. The platform concept developed by TU Dortmund University for chemical manufacturing simplifies the scale‐up process from lab to container scale and beyond on different levels in flow rate, temperature, or other process conditions.
The Tris‐Urea Motif and Its Incorporation into Polydimethylsiloxane‐Based Supramolecular Materials Presenting Self‐Healing Features
Authors: Roy Nabarun , Buhler Eric , Lehn Jean‐Marie 
Published: May 2013

AbstractMaterials of supramolecular nature have attracted much attention owing to their interesting features, such as self‐reparability and material robustness, that are imparted by noncovalent interactions to synthetic materials. Among the various structures and synthetic methodologies that may be considered for this purpose, the introduction of extensive arrays of multiple hydrogen bonds allows for the formation of supramolecular materials that may, in principle, present self‐healing behavior. Hydrogen bonded networks implement dynamic noncovalent interactions. Suitable selection of structural units gives access to novel dynamic self‐repairing materials by incrementing the number of hydrogen‐bonding sites present within a molecular framework. Herein, we describe the formation of a tris‐urea based motif giving access to six hydrogen‐bonding sites, easily accessible through reaction of carbohydrazide with an isocyanate derivative. Extension towards the synthesis of multiply hydrogen‐bonded supramolecular materials has been achieved by polycondensation of carbohydrazide with a bis‐isocyanate component derived from poly‐dimethylsiloxane chains. Such materials underwent self‐repair at a mechanically cut surface. This approach gives access to a broad spectrum of materials of varying flexibility by appropriate selection of the bis‐isocyanate component that forms the polymer backbone.
The Photophysics of Pyridine‐Derivatized ortho‐, meta‐, and para‐Dibutylamino Cruciforms
Authors: Hinderer Florian , Bunz Uwe H. F. 
Published: May 2013

AbstractThe photophysical properties of a series of para‐substituted donor–acceptor cruciform fluorophores (p1–4) were investigated and compared with their meta and ortho isomers (m1–4 and o1–4). The structural variations were found to have a significant effect on the solvatochromism, fluorescence quantum yields (Φfl), fluorescence lifetimes (τfl), and response upon addition of trifluoroacetic acid. The observed spectral shifts in absorption and emission caused by protonation of the cruciforms make them promising candidates as chemosensors. Additional computational studies provided more insight into the electronic structure of the systems.
The Chemistry of 5‐(Tetrazol‐1‐yl)‐2H‐tetrazole: An Extensive Study of Structural and Energetic Properties
Authors: Fischer Niko , Izsák Dániel , Klapötke Thomas M. , Stierstorfer Jörg 
Published: May 2013

Abstract5‐(Tetrazol‐1‐yl)‐2H‐tetrazole (1), or 1,5′‐bistetrazole, was synthesized by the cyclization of 5‐amino‐1H‐tetrazole, sodium azide and triethyl orthoformate in glacial acetic acid. A derivative of 1, 2‐methyl‐5‐(tetrazol‐1‐yl)tetrazole (2) can be obtained by this method starting from 5‐amino‐2‐methyl‐tetrazole. Furthermore, selected salts of 1 with nitrogen‐rich and metal (alkali and transition metal) cations, including hydroxylammonium (4), triaminoguanidinium (5), copper(I) (8) and silver (9), as well as copper(II) complexes of both 1 and 2 were prepared. An intensive characterization of the compounds is given, including vibrational (IR, Raman) and multinuclear NMR spectroscopy, mass spectrometry, DSC and single‐crystal X‐ray diffraction. Their sensitivities towards physical stimuli (impact, friction, electrostatic) were determined according to Bundesamt für Materialforschung (BAM) standard methods. Energetic performance (detonation velocity, pressure, etc.) parameters were calculated with the EXPLO5 program, based on predicted heats of formation derived from enthalpies computed at the CBS‐4M level of theory and utilizing the atomization energy method. From the analytical and calculated data, their potential as energetic materials in different applications was evaluated and discussed.
ChemInform Abstract: Density Functional Theory Calculations of UO2 Oxidation: Evolution of UO2‐x, U4O9‐y, U3O7, and U3O8.
Authors: Andersson D. A. , Baldinozzi G. , Desgranges L. , Conradson D. R. , Conradson S. D. 
Published: May 2013

AbstractDFT calculations of UO2 oxidation indicate stable compounds U4O8.889, U3O7, and U3O7.333, which are based on ordering of split quad‐interstitial clusters.
ChemInform Abstract: Superstructure of Mullite‐Type KAl9O14.
Authors: Lazic Biljana , Krueger Hannes , Kaindl Reinhard , Perfler Lukas , Kremenovic Aleksandar , Cvetkovic Vladica , Withers Ray L. 
Published: May 2013

AbstractLong colorless needles of KAl9O14 are obtained from powdered K3AlF6 (air, Pt crucible, 1273 K, 1 h).
ChemInform Abstract: Single Crystal Growth and Structural Characterization of Four Complex Uranium Oxides: CaUO4, β‐Ca3UO6, K4CaU3O12, and K4SrU3O12.
Authors: Read Cory M. , Bugaris Daniel E. , zur Loye Hans‐Conrad 
Published: May 2013

AbstractSingle crystals of CaUO4 (I), β‐Ca3UO6 (II), K4CaU3O12 (III), and K4SrU3O12 (IV) are grown from UO2 or U3O8 in a K2CO3 flux in the presence or absence of CaCO3 or SrCO3 (alumina crucible, 900—1050 °C, 24—48 h).
ChemInform Abstract: Synthesis and Magnetic Properties of a New Borophosphate SrCo2BPO7 with a Four‐Column Ribbon Structure.
Authors: Gou Wenbin , He Zhangzhen , Yang Ming , Zhang Weilong , Cheng Wendan 
Published: May 2013

AbstractThe title compound is synthesized by solid state reaction of SrCl2, CoC2O4, H3BO3, and (NH4)H2PO4 (alumina crucible, 1050 °C, 3 d).
ChemInform Abstract: Flux Growth and Magnetoresistance Behavior of Rare Earth Zintl Phase EuMgSn.
Authors: Ma Xiaowei , Lu Jun , Whalen Jeffrey B. , Latturner Susan E. 
Published: May 2013

AbstractHighest yields of crystalline EuMgSn are prepared by melting of Mg, Al, Sn, and Eu in a molar ratio of 15:15:2:1 (Nb crucible in sealed silica tubes, 1.
ChemInform Abstract: Synthesis of New Functionalized Chiral Ionic Liquid and Its Organocatalytic Asymmetric Michael Addition.
Authors: Li Jian , Liu Li 
Published: May 2013

AbstractThe Michael addition of cyclohexanone to nitroolefins (II) in the presence of chiral ionic liquid (CIL) affords synthetically valuable chiral products in good yields (up to 93%) and high enantioselectivity (up to 92%).
ChemInform Abstract: Heck Alkynylation (Copper‐Free Sonogashira Coupling) of Aryl and Heteroaryl Chlorides, Using Pd Complexes of t‐Bu2(p‐NMe2C6H4)P: Understanding the Structure—Activity Relationships and Copper Effects.
Authors: Pu Xiaotao , Li Hongbo , Colacot Thomas J. 
Published: May 2013

AbstractTwo Pd‐complexes, namely PCD and PTA, are used as efficient catalysts for the Heck alkynylation of a variety of aryl bromides and (het)aryl chlorides with a range of aryl‐ and alkyl‐acetylenes giving products in excellent yields.
ChemInform Abstract: An Efficient Synthesis of Poly‐Substituted Benzene and Tricyclo[3.2.1.02,7]oct‐3‐ene Derivatives Starting from Morita—Baylis—Hillman Adducts.
Authors: Lim Cheol Hee , Kim Sung Hwan , Park Ka Hyun , Lee Junseong , Kim Jae Nyoung 
Published: May 2013

AbstractDiels—Alder reactions of dienes (I) with diester (II) or N‐phenylmaleimide and subsequent aerobic oxidation afford polysubstituted benzenes.
ChemInform Abstract: Flavin‐Catalyzed Aerobic Oxidation of Sulfides in Aqueous Media.
Authors: Imada Yasushi , Kitagawa Takahiro , Wang Han‐Kun , Komiya Naruyoshi , Naota Takeshi 
Published: May 2013

AbstractThe selective and environmentally benign transformation of sulfides to sulfoxides is achieved in the presence of ascorbic acid as a reductant for the catalytic system.
ChemInform Abstract: An Efficient C—C Bond Formation Reaction for the Synthesis of α‐Arylated Ketones under Mild Conditions.
Authors: Liu Yanli , Zhang Xinhai , Ma Ying , Ma Chen 
Published: May 2013

Abstracto‐Hydroxyaryl methyl ketones are treated with a variety of activated aromatic and heteroaromatic halides to yield a range of target compounds.
ChemInform Abstract: Highly Enantioselective Hydrosilylation of N‐(1,2‐Diarylethylidene)arylamines.
Authors: Zheng Yongsheng , Xue Zhouyang , Liu Lixin , Shu Chang , Yuan Weicheng , Zhang Xiaomei 
Published: May 2013

AbstractAn efficient enantioselective hydrosilylation reaction for the synthesis of various substituted arylamines using a chiral Lewis base is shown.
ChemInform Abstract: Expeditious Synthesis of Fluorinated Styrylbenzenes and Polyaromatic Hydrocarbons.
Authors: Bedekar Ashutosh V. , Chaudhary Anju R. , Sundar M. Shyam , Rajappa Murali 
Published: May 2013

AbstractFluorinated styrylbenzenes are synthesized via Mizoroki—Heck reaction of aryl bromides (I) with styrene under phosphine‐free catalytic conditions.
ChemInform Abstract: Synthesis of Indeno[1,2‐c]furans via a Pd‐Catalyzed Bicyclization of 2‐Alkynyliodobenzene and Propargylic Alcohol.
Authors: Jin Jisong , Luo Yan , Zhou Chao , Chen Xiaopeng , Wen Qiaodong , Lu Ping , Wang Yanguang 
Published: May 2013

AbstractThe reaction is proposed to proceed via oxidative insertion of palladium into the aryl—halogen bond followed by complexation to the propargylic alcohol, two subsequent syn‐palladations, and a final reductive elimination, generating one C—O and two C—C bonds in a single synthetic step.
ChemInform Abstract: Facile Synthesis of α‐Methylidene‐γ‐butyrolactones: Intramolecular Rauhut—Currier Reaction Promoted by Chiral Acid—Base Organocatalysts.
Authors: Takizawa Shinobu , Nguyen Tue Minh‐Nhat , Grossmann Andre , Suzuki Michitaka , Enders Dieter , Sasai Hiroaki 
Published: May 2013

AbstractHighly functionalized α‐methylidene‐γ‐butyrolactones are formed enantioselectively from prochiral dienone enolates in the presence of chiral organocatalysts (CHOC).
ChemInform Abstract: Using Heteroaryl‐Lithium Reagents as Hydroxycarbonyl Anion Equivalents in Conjugate Addition Reactions with (S,S)‐(+)‐Pseudoephedrine as Chiral Auxiliary; Enantioselective Synthesis of 3‐Substituted Pyrrolidines.
Authors: Alonso Beatriz , Ocejo Marta , Carrillo Luisa , Vicario Jose L. , Reyes Efraim , Uria Uxue 
Published: May 2013

AbstractA new efficient protocol for the stereocontrolled formation of various 3‐substituted pyrrolidines is presented.
ChemInform Abstract: Stereoselective Access to Heteroarylmethylene‐Substituted Pyrrolidines: Fully Organocatalytic Mannich—Hydroamination Reactions.
Authors: Jean Alexandre , Blanchet Jerome , Rouden Jacques , Maddaluno Jacques , De Paolis Michael 
Published: May 2013

AbstractA one‐pot sequence of organocatalytic transformations delivers heteroarylmethylene‐substituted pyrrolidines (IV) with high stereo‐ and enantioselectivity.
ChemInform Abstract: Formation of Enehydrazine Intermediates Through Coupling of Phenylhydrazines with Vinyl Halides: Entry into the Fischer Indole Synthesis.
Authors: Zhan Fuxu , Liang Guangxin 
Published: May 2013

AbstractThis method proceeds with high regioselectivity and gives access to substituted indole derivatives and therefore to the scaffolds of many natural products.
ChemInform Abstract: Palladium‐Catalyzed Coupling of ortho‐Alkynylanilines with Terminal Alkynes under Aerobic Conditions: Efficient Synthesis of 2,3‐Disubstituted 3‐Alkynylindoles.
Authors: Yao Bo , Wang Qian , Zhu Jieping 
Published: May 2013

AbstractKey features of the method are the broad substrate scope, a good functional group tolerance, and the use of terminal alkynes instead of organic halides.
ChemInform Abstract: Chiral Phosphine Catalyzed Asymmetric Michael Addition of Oxindoles.
Authors: Zhong Fangrui , Dou Xiaowei , Han Xiaoyu , Yao Weijun , Zhu Qiang , Meng Yuezhong , Lu Yixin 
Published: May 2013

AbstractThis is the first highly enantioselective Michael addition of oxindoles catalyzed by chiral phosphines.
ChemInform Abstract: Gold‐Catalyzed Domino Cycloisomerization/Pictet—Spengler Reaction of 2‐(4‐Aminobut‐1‐yn‐1‐yl)anilines with Aldehydes: Synthesis of Tetrahydropyrido[4,3‐b]indole Scaffolds.
Authors: Reddy B. V. Subba , Swain Manisha , Reddy S. Madhusudana , Yadav J. S. , Sridhar B. 
Published: May 2013

AbstractThe first synthesis of the title compounds via a tandem 5‐endo‐dig cyclization/Pictet—Spengler strategy is presented.
ChemInform Abstract: An Asymmetric Approach Toward Chiral Multicyclic Spirooxindoles from Isothiocyanato Oxindoles and Unsaturated Pyrazolones by a Chiral Tertiary Amine Thiourea Catalyst.
Authors: Chen Qiao , Liang Jinyan , Wang Shoulei , Wang Dong , Wang Rui 
Published: May 2013

AbstractThe first organocatalytic Michael‐cyclization cascade reaction between oxindoles (I) and pyrazolones (II) is described.
ChemInform Abstract: Intramolecular Cyclization of N‐Propargylic β‐Enaminones Catalyzed by Silver.
Authors: Martins Marcos A. P. , Rossatto Marcelo , Frizzo Clarissa P. , Scapin Elisandra , Buriol Lilian , Zanatta Nilo , Bonacorso Helio G. 
Published: May 2013

AbstractA highly regioselective and inexpensive method is developed for the synthesis of 1,2‐dihydropyridines.
ChemInform Abstract: Direct Exchange of a Ketone Methyl or Aryl Group to Another Aryl Group Through C—C Bond Activation Assisted by Rhodium Chelation.
Authors: Wang Jingjing , Chen Weiqiang , Zuo Sujing , Liu Lu , Zhang Xinrui , Wang Jianhui 
Published: May 2013

AbstractThe method is applied to a broad spectrum of quinolines and quinoxaline (VI) to offer a novel approach for ketone synthesis.
ChemInform Abstract: Intramolecular Aminolysis of 2′‐Aminochalcone Epoxides Using InBr3 or BiCl3 as Efficient Catalysts.
Authors: Ahmed Naseem , Kumar Harendra , Babu B. Venkata 
Published: May 2013

AbstractInBr3 as well as InCl3 prove to be mild and efficient catalysts for the regioselective ring opening and intramolecular aminolysis of 2′‐aminochalcone epoxides (I) furnishing azaflavanone derivatives (II) in excellent yields and diastereoselectivity.
ChemInform Abstract: A Short and Straightforward Approach Towards 6‐Amino and 6‐Aminoalkyl Thiazolo[4,5‐c]pyridazines.
Authors: Stella Alessandro , De Jonghe Steven , Segers Kenneth , Herdewijn Piet 
Published: May 2013

AbstractThe synthesis of the title heterocycles is based on the cyclization reaction between pyridazine derivatives (I) and isothiocyanates or KSCN.
ChemInform Abstract: Highly Selective 1,4‐ and 1,6‐Addition of P(O)—H Compounds to p‐Quinones: A Divergent Method for the Synthesis of C‐ and O‐Phosphoryl Hydroquinone Derivatives.
Authors: Xiong Biquan , Shen Ruwei , Goto Midori , Yin Shuang‐Feng , Han Li‐Biao 
Published: May 2013

AbstractC‐ and O‐phosphoryl hydroquinone derivatives are prepared selectively by employing different additives.
ChemInform Abstract: Oxygen Storage Capability of Brownmillerite‐Type Ca2AlMnO5+δ and Its Application to Oxygen Enrichment.
Authors: Motohashi Teruki , Hirano Yuka , Masubuchi Yuji , Oshima Kazunori , Setoyama Tohru , Kikkawa Shinichi 
Published: May 2013

AbstractCa2AlMnO5+δ with a brownmillerite‐type structure can topotactically store/release a large amount of excess oxygen (about 3.0 wt.%) depending on temperature and the surrounding atmosphere in a highly reversible manner.
A Clinician's Guide to the ABCs of Cardiovascular Disease Prevention: The Johns Hopkins Ciccarone Center for the Prevention of Heart Disease and American College of Cardiology Cardiosource Approach to the Million Hearts Initiative
Authors: Hsu Steven , Ton Van‐Khue , Dominique Ashen M. , Martin Seth S. , Gluckman Ty J. , Kohli Payal , Sisson Stephen D. , Blumenthal Roger S. , Blaha Michael J. 
Published: May 2013

AbstractAtherosclerotic cardiovascular disease (CVD) is the leading cause of death in the United States and worldwide. Fortunately, it is often preventable with early adoption of lifestyle modification, prevention of risk factor onset, and aggressive treatment of existing risk factors. The Million Hearts Initiative is an effort by the Centers for Disease Control that aims to prevent 1 million myocardial infarctions and strokes over the next 5 years. As part of this initiative, we present a simply organized “ABCDE” approach for guiding a consistent comprehensive approach to managing cardiovascular risk in daily clinical practice. ABCDE stands for assessment of risk, antiplatelet therapy, blood pressure management, cholesterol management, cigarette/tobacco cessation, diet and weight management, diabetes prevention and treatment, and exercise, interventions regularly used to reduce cardiovascular (CV) risk. Throughout this article we summarize recommendations related to each topic and reference landmark trials and data that support our approach. We believe that the ABCDE approach will be the core framework for addressing CV risk in our effort to prevent CVD.
Non‐radioactive Protein Lysine Methyltransferase Microplate Assay Based on Reading Domains
Authors: Kudithipudi Srikanth , Kusevic Denis , Jeltsch Albert 
Published: May 2013

AbstractNew protein lysine methyltransferase (PKMT) assays are needed to facilitate screening for improved PKMT inhibitors, because PKMTs are mutated or overexpressed in several cancers. In cells, methylated lysine residues are recognized by reading domains such as the chromodomain of HP1β, which bind to target proteins in a lysine‐methylation‐specific manner. Herein we describe a sensitive, robust, and non‐radioactive high‐throughput PKMT assay that employs the HP1β chromodomain to detect the methylation of peptide substrates by the human SUV39H1 and SUV39H2 PKMTs. The assay has a very good dynamic range and high signal‐to‐noise ratio. It can be used to screen for PKMT inhibitors, as illustrated by analyzing the inhibition of SUV39H1 by chaetocin. The IC50 value of this inhibition was found to be 480 nM, which is close to its published value. Our data indicate that natural reading domains can be used as alternates to methyl‐specific antibodies in PKMT assays. Reading domains can be produced recombinantly in E. coli at low cost and consistent quality, and they are accessible to protein design.
Agent Orange as a risk factor for high‐grade prostate cancer
Authors: Ansbaugh Nathan , Shannon Jackilen , Mori Motomi , Farris Paige E. , Garzotto Mark 
Published: May 2013

BACKGROUNDAgent Orange (AO) exposure (AOe) is a potential risk factor for the development of prostate cancer (PCa). However, it is unknown whether AOe specifically increases the risk of lethal PCa. The objective of this study was to determine the association between AOe and the risk of detecting high‐grade PCa (HGPCa) (Gleason score ≥7) on biopsy in a US Veteran cohort.METHODSRisk factors included clinicodemographic and laboratory data from veterans who were referred for an initial prostate biopsy. Outcomes were defined as the presence versus the absence of PCa, HGPCa, or low‐grade PCa (LGPCa) (Gleason score ≤6) in biopsy specimens. Risk among AOe veterans relative to unexposed veterans was estimated using multivariate logistic regression. Separate models were used to determine whether AOe was associated with an increased risk of PCa, HGPCa, or LGPCa.RESULTSOf 2720 veterans who underwent biopsy, PCa was diagnosed in 896 veterans (32.9%), and 459 veterans (16.9%) had HGPCa. AOe was associated with a 52% increase in the overall risk of detecting PCa (adjusted odds ratio, 1.52; 95% confidence interval, 1.07‐2.13). AOe did not confer an increase in the risk of LGPCa (adjusted odds ratio, 1.24; 95% confidence interval, 0.81‐1.91), although a 75% increase in the risk of HGPCa was observed (adjusted odds ratio, 1.75; 95% confidence interval, 1.12‐2.74). AOe was associated with a 2.1‐fold increase (95% confidence interval, 1.22‐3.62; P < .01) in the risk of detecting PCa with a Gleason score ≥8.CONCLUSIONSThe current results indicated that an increased risk of PCa associated with AOe is driven by an increased risk of HGPCa in men who undergo an initial prostate biopsy. These findings may aid in improved PCa screening for Vietnam‐era veterans. Cancer 2013;119:2399‐2404. © 2013 American Cancer Society.