bluuebunny/crossref_metadata_2025 huggingface dataset:
Closing the Osteoporosis Care Gap in Hip Fracture Patients: An Opportunity to Decrease Recurrent Fractures and Hospital Admissions
Authors: Byszewski Anna , Lemay Genevieve , Molnar Frank , Azad Nahid , McMartin Seanna E.
Published: September 2011

Background. Falls and hip fractures are an increasing health threat to older people who often never return to independent living. This study examines the management of bone health in an acute care setting following a hip fracture in patients over age 65.Methods. Retrospective chart review of all patients admitted to a tertiary health facility who suffered a recent hip fracture.Results. 420 charts of patients admitted over the course of a year (May 1, 2007–April 31, 2008) were reviewed. Thirty-seven percent of patients were supplemented with calcium on discharge, and 36% were supplemented with vitamin D on discharge. Thirty-one percent were discharged on a bisphosphonate.Conclusion. A significant care gap still exists in how osteoporosis is addressed despite guidelines on optimal management. A call to action is required by use of multifaceted approaches to bridge the gap, ensuring that fracture risk is minimized for the aging population.
Performance and Emissions of Sunflower, Rapeseed, and Cottonseed Oils as Fuels in an Agricultural Tractor Engine
Authors: Balafoutis Athanasios , Fountas Spyros , Natsis Athanasios , Papadakis George
Published: September 2011

A comparative experimental investigation was conducted to evaluate the performance and exhaust emissions of an agricultural tractor engine when fueled with sunflower oil, rapeseed oil, and cottonseed oil and their blends with diesel fuel (20/80, 40/60 and 70/30 volumetrically). Tests were also carried out with diesel fuel to be used as a reference point. Engine power, torque, BSFC, thermal efficiency, NOx and CO2 were recorded for each tested fuel. All vegetable oils resulted in normal operation without problems during the short-term experiments. The 20/80 blends showed unstable results, in comparison to higher oil content fuels. Power, Torque and BSFC were higher as oil content was increased in the fuel. Rapeseed oil fuels showed increased power, torque and thermal efficiency with simultaneous lower BSFC in comparison to the other two vegetable oils. Cottonseed oil fuels gave better engine performance than sunflower oil fuels. In all oil types, NOx emissions were augmented when fuel oil percentage was increased. Cottonseed oil fuels led to higher NOx emission increase compared to rapeseed oil fuels. CO2 emissions showed a tendency to be increased as the oil content was evolved. The highest CO2 emissions were given by cottonseed oil fuels, followed by rapeseed and sunflower oil.
Pleural Fluid Soluble Triggering Receptor Expressed on Myeloid Cells-1 in Complicated and Uncomplicated Parapneumonic Pleural Effusions
Authors: Bediwy Adel Salah , Elkholy Mohamed Gamal A. , Elbedewy Mohamed Mohamed , Hasanein Mohamed A.
Published: September 2011

Background. Soluble triggering receptor expressed on myeoid cells-1 (sTREM-1) has recently been found to be high in infected pleural fluid (PF). Objectives. Diagnostic accuracy of PF sTREM-1 for differentiating uncomplicated parapneumonic effusions (UPPEs) from complicated parapneumonic effusions (CPPEs) was evaluated prospectively. Methods. Serum and PF sTREM-1 were measured for 68 patients with parapneumonic and transudative pleural effusion. Results. PF (but not serum) sTREM-1 concentrations were significantly higher in CPPE than in UPPE. Serum and PF sTREM-1 levels were higher in parapneumonic than in transudative groups. PF sTREM-1 had a sensitivity of 85.19% and a specificity of 83.33% at cutoff value of 250.5 pg/mL for differentiating CPPE and UPPE with area under the curve (AUC) of 0.9336. After excluding purulent CPPE cases, sensitivity and specificity became 90.48% and 83.33%, respectively (at the same cutoff value) with AUC of 0.9444. Conclusion. High concentrations of PF sTREM-1 (above 250.5 pg/mL) help to early diagnose and differentiate CPPE from UPPE.
Graphene – A Promising Material for Organic Photovoltaic Cells
Authors: Wan Xiangjian , Long Guankui , Huang Lu , Chen Yongsheng
Published: September 2011

As a promising two‐dimensional nanomaterial with outstanding electronic, optical, thermal, and mechanical properties, graphene has been proposed for many applications. In this Progress Report we summarize and discuss comprehensively the advances made so far for applications of graphene in organic photovoltaic (OPV) cells, including that for transparent electrodes, active layers and interfaces layer in OPV. It is concluded that graphene may very likely play a major role in new developments/improvements in OPVs. The future studies for this area are proposed to focus on the following: i) improving the conductivity without comprising the transparency as a transparent electrode material; ii) controlling the sheet sizes, band structure and surface morphology for use as a electron acceptor material, and iii) controlling and improving the functionalization and compatibility with other materials as interface layer material.
Postnatal ontogeny of tibia and femur form in two human populations: A multivariate morphometric analysis
Authors: Frelat Mélanie A. , Mittereocker Philipp
Published: September 2011

Objectives:

Adult population differences in relative and absolute limb size often are explained as adaptations to different climates. Less is known about other aspects of limb bone form and their population‐specific growth patterns.

Methods:

We study postnatal ontogenetic development of tibial and femoral form by a multivariate morphometric approach in a cross‐sectional sample of South African (N = 97) and European (N = 81) modern humans from 0 to 20 years of age. Because the epiphyses ossify and fuse to the diaphysis in this time period, we separately analyze two sets of variables. Average ontogenetic trajectories are computed to compare the growth patterns of the African and the European groups.

Results:

For both the tibia and the femur, we could show that Africans and Europeans have a very similar average length and average shape until about 10 years of age. During adolescence Africans have a higher growth rate leading to longer adult bones with narrower epiphyses relative to the diaphysis. Despite substantial individual overlap, the average crural index is higher in Africans than in Europeans, from birth on through adulthood.

Conclusions:

The prenatal origin of population differences in the crural index indicates a genetic determination of these differences whereas limb length and relative epiphyseal width likely are both genetically and environmentally determined. Am. J. Hum. Biol. 2011. © 2011 Wiley‐Liss, Inc.
Phenotype evaluation and genomewide linkage study of clinical variables in schizophrenia
Authors: Hamshere Marian L. , Holmans Peter A. , McCarthy Geraldine M. , Jones Lisa A. , Murphy Kieran C. , Sanders Robert D. , Gray Marion Y. , Zammit Stanley , Williams Nigel M. , Norton Nadine , Williams Hywel J. , McGuffin Peter , O'Donovan Michael C. , Craddock Nicholas , Owen Michael J. , Cardno Alastair G.
Published: September 2011

Genetic factors are likely to influence clinical variation in schizophrenia, but it is unclear which variables are most suitable as phenotypes and which molecular genetic loci are involved. We evaluated clinical variable phenotypes and applied suitable phenotypes in genome‐wide covariate linkage analysis. We ascertained 170 affected relative pairs (168 sibling‐pairs and two avuncular pairs) with DSM‐IV schizophrenia or schizoaffective disorder from the United Kingdom. We defined psychotic symptom dimensions, age at onset (AAO), and illness course using the OPCRIT checklist. We evaluated phenotypes using within sibling‐pair correlations and applied suitable phenotypes in multipoint covariate linkage analysis based on 372 microsatellite markers at ∼10 cM intervals. The statistical significance of linkage results was assessed by simulation. The positive and disorganized symptom dimensions, AAO, and illness course qualified as suitable phenotypes. There were no genome‐wide significant linkage results. There was suggestive evidence of linkage for the positive dimension on chromosomes 2q32, 10q26, and 20q12; the disorganized dimension on 8p21 and 17q21; and illness course on 2q33 and 22q11. The linkage peak for disorganization on 17q21 remained suggestive after correction for multiple testing. To our knowledge, this is the first study to integrate phenotype evaluation and genome‐wide covariate linkage analysis for symptom dimensions and illness history variables in sibling‐pairs with schizophrenia. The significant within‐pair correlations strengthen the evidence that some clinical variables within schizophrenia are suitable phenotypes for molecular genetic investigations. At present there are no genome‐wide significant linkage results for these phenotypes, but a number of suggestive findings warrant further investigation. © 2011 Wiley Periodicals, Inc.
Not all lies are spontaneous: An examination of deception across different modes of communication
Authors: Whitty Monica T. , Buchanan Tom , Joinson Adam N. , Meredith Alex
Published: September 2011

An online diary study was performed to investigate deception across different media. One hundred and four individuals participated in the study, with 76 completing the diaries. Individuals were most likely to lie on the telephone. Planned lies, which participants also rated the most serious, were more likely told via SMS (short message service) text messaging. Most lies were told to people participants felt closest to. The feature‐based model provides a better account of the deceptions reported by participants than do media richness theory or social distance theory. However, the authors propose a reworked feature‐based model to explain deception across different media. They suggest that instant messaging should be treated as a near synchronous mode of communication. We suggest that the model needs to distinguish between spontaneous and planned lies.
Optimization of the Antioxidant Activity of Hydroxy‐Substituted 4‐Thiaflavanes: A Proof‐of‐Concept Study
Authors: Viglianisi Caterina , Bartolozzi Maria Grazia , Pedulli Gian Franco , Amorati Riccardo , Menichetti Stefano
Published: September 2011

The design and the synthesis of a new family of hydroxy‐4‐thiaflavanes, in which the reactive phenolic OH is ortho to the sulfur atom of the benzofused oxathiin ring, allowed to prepare antioxidants that show rate constants for the reaction with peroxyl radicals (kinh), and bond dissociation energies (BDE), of the ArOH group identical to those of α‐tocopherol, the main component of vitamin E and the most effective lipophilic antioxidant known in nature. The peculiar conformation of the six‐membered heterocyclic ring prevents the formation of an intramolecular hydrogen bond between the OH group and the S atom, while ensuring a good stabilization by electron donation of the phenoxyl radical formed after the reaction with peroxyl radicals. The preparation of these compounds was achieved through an inverse electron demand hetero Diels–Alder reaction of styrenes with o‐thioquinones, in turn prepared from accurately designed 1,3‐dihydroxy arenes. Properly arranging the substitution pattern on the aromatic ring, as in derivatives 9 and 11, allowed to reach values of kinh up to 4.0×106 M−1 s−1 and BDE(OH) of 77.2 kcal mol−1. This approach represents an innovative way to obtain highly active antioxidants without using strongly electron donating alkylamino groups which are associated with adverse toxicological profiles.
ChemInform Abstract: Multiwavelength Excited Novel Red‐Emitting Phosphor Eu3+‐Activated Li2Zn2(MoO4)3.
Authors: He Xianghong , Guan Mingyun , Zhang Chunyong , Shang Tongming , Lian Ning , Yao Yan
Published: September 2011

Li2‐2xZn1.9+x (MoO4)3:0.05Eu3+,0.05Li+ (‐0.10 ≤ x ≤ 0.30) phosphors are synthesized by solid state reaction of stoichiometric mixtures of Li2CO3, ZnO, MoO3, and Eu2O3 (air, 600 °C, 2 h; calcination at 800 °C, 4 h).
ChemInform Abstract: Structural, Magnetic and Magnetocaloric Properties in Pr0.5M0.1Sr0.4MnO3 (M: Eu, Gd and Dy) Polycrystalline Manganites.
Authors: Moumen M. , Mehri A. , Cheikhrouhou‐Koubaa W. , Koubaa M. , Cheikhrouhou A.
Published: September 2011

The title compounds are prepared by the standard solid state reaction method at 1000 °C in air (60 h) followed by sintering at 1100 °C in air (60 h).
ChemInform Abstract: Overlapping Large Polaron Tunneling Conductivity and Giant Dielectric Constant in Ni0.5Zn0.5Fe1.5Cr0.5O4 Nanoparticles (NPs).
Authors: Tan Muhammed , Koeseoglu Yueksel , Alan Furkan , Sentuerk Erdogan
Published: September 2011

The title nanoparticles are hydrothermally prepared from stoichiometric mixtures of NiCl2, Cr2O3, ZnCl2, and FeCl3 in the presence of polyethylene glycol and NaOH (H2O, pH 11.5, 180 °C, autoclave, 24 h).
ChemInform Abstract: HIP Synthesis of η‐Carbide‐Type Nitrides Fe3W3N and Fe6W6N and Their Magnetic Properties.
Authors: Waki T. , et al. et al.
Published: September 2011

The title compounds are prepared by hot isostatic pressing of a mixture of powdered Fe and W in a high‐pressure vessel filled with nitrogen gas (200 MPa, 1500 °C, 1—2 h).
ChemInform Abstract: Single Crystal Investigations on ScB15 and Sc2Cu1‐xB45 — Two New Representatives of Boron‐Rich Borides Related to Tetragonal Boron II (t‐B192).
Authors: Pediaditakis Alexis , Haseloff Stefanie , Hillebrecht Harald
Published: September 2011

Single crystals of ScB15 are prepared from the elements in molten Ga (1600 °C, 40 h) and single crystals of Sc2Cu0.77B45 are obtained from the elements in a Cu/Sc melt (1800 °C, 40 h).
ChemInform Abstract: Synthesis, Structure, and Theoretical Investigations of an Alkaline Earth Vanadate Oxide Compound (Ca4V4O14): Electronic, Optical, and Chemical Bond Properties
Authors: Tong Yi‐Ping , Luo Guo‐Tian , Jin Zhen , Lin Yan‐Wen
Published: September 2011

The title compound is hydrothermally synthesized from an aqueous mixture of V2O5 and Ca(NO3)2 (autoclave, 250 °C, 7 d, 20% yield).
ChemInform Abstract: Enantioselective Copper‐Catalyzed 1,4‐Addition of Dialkylzincs to Enones Followed by Trapping with Allyl Iodide Derivatives.
Authors: Kawamura Kenjiro , Fukuzawa Hitomi , Hayashi Masahiko
Published: September 2011

The asymmetric 1,4‐addition of dimethylzinc and diethylzinc to enones (II) in the presence of Cu(O‐Tf)2 and chiral N,N,P‐ligands (I) proceeds with high enantioselectivities, whereas the addition of dibutylzinc leads to butylated ketones such as (IVc) with low enantioselectivity.
ChemInform Abstract: Catalytic Oxidative Conversion of Aldehydes to Carboxylic Esters and Acids under Mild Conditions.
Authors: Atta Ananta Kumar , Kim Seul‐Bi , Cho Dong‐Gyu
Published: September 2011

Substoichiometric amounts of the oxidants are used.
ChemInform Abstract: The Development of a Selectfluor®‐Mediated Oxidative Mannich Reaction.
Authors: Daniels Matthew H. , Hubbs Jed
Published: September 2011

The process can be run with a variety of electron‐poor tertiary amine substrates and different carbon nucleophiles.
ChemInform Abstract: Synthesis and Stereochemical Behavior of (E)‐Cyclononene Derivatives.
Authors: Tomooka Katsuhiko , Inoue Hiroko , Igawa Kazunobu
Published: September 2011

Starting from (E)‐5‐cyclononen‐1‐one (I) some compounds possessing planar chirality are prepared.
ChemInform Abstract: Tandem Oxidation/Bromination of Ethyl Aromatics to α,α‐Dibromoacetophenones with Molecular Oxygen under Visible Light Irradiation.
Authors: Tada Norihiro , Ban Kazunori , Ishigami Takafumi , Nobuta Tomoya , Miura Tsuyoshi , Itoh Akichika
Published: September 2011

Optimized conditions allow the direct oxidation of ethylbenzenes.
ChemInform Abstract: [Pd(L)Cl2]‐Catalyzed Selective Hydroxylation of Arylboronic Acids to Phenols.
Authors: Chowdhury Abhishek Dutta , Mobin Shaikh M. , Mukherjee Soumen , Bhaduri Sumit , Lahiri Goutam Kumar
Published: September 2011

Performing the selective hydroxylation of arylboronic acids in solvents with low dielectric constants like chloroform, phenols (II) are obtained exclusively.
ChemInform Abstract: Divergent Regioselectivity in the Synthesis of Trisubstituted Allylic Alcohols by Nickel‐ and Ruthenium‐Catalyzed Alkyne Hydrohydroxymethylation with Formaldehyde.
Authors: Bausch Cory C. , Patman Ryan L. , Breit Berhard , Krische Michael J.
Published: September 2011

The reaction of usymmetrically substituted alkynes with paraformaldehyde proceeds with complete stereoselectivity.
ChemInform Abstract: Palladium‐Catalyzed Synthesis of Indoles via Ammonia Cross‐Coupling—Alkyne Cyclization.
Authors: Alsabeh Pamela G. , Lundgren Rylan J. , Longobardi Lauren E. , Stradiotto Mark
Published: September 2011

The synthesis of indoles (III), (V) and (VI) via the metal‐catalyzed cross‐coupling of 2‐alkynylbromoarenes (I) and (IV) with methylamine (II), ammonia and hydrazine, respectively, is reported for the first time.
ChemInform Abstract: A New and Efficient Procedure for Bi(OTf)3‐Promoted [3 + 2] Cycloaddition of N‐Tosylaziridines to Yield Imidazolines.
Authors: Li Xing , Yang Xueqi , Chang Honghong , Li Yanwei , Ni Bin , Wei Wenlong
Published: September 2011

The reaction is applied to a variety of 2‐arylaziridines and aromatic and aliphatic nitriles.
ChemInform Abstract: Amine Nucleophilic Addition to Nitroalkene as a New Practical Approach for the Synthesis of Fully Substituted Isoxazoline‐N‐oxide.
Authors: Zhong Cheng , Gautam Lekh Nath S. , Wang Dawei , Akhmedov Novruz G. , Petersen Jeffrey L. , Shi Xiaodong
Published: September 2011

A one‐pot condensation of nitroalkenes with aldehydes alone or with aldehydes/sulfur ylides leads to formation of various desired fully substituted target compounds.
ChemInform Abstract: Heterocycles. Part 22. Synthesis, Characterization and Evaluation of Antimicrobial Potential of Some New Sulfonylhydrazino‐thiazoles.
Authors: Zaharia Valentin , Curticapean Manuela , Palibroda Nicolae , Vlassa Mircea , Silvestru Anca
Published: September 2011

A variety of new sulfonylhydrazinothiazoles is synthesized based on the reaction of thiosemicarbazide (I) with α‐halogenocarbonyl compounds (II).
ChemInform Abstract: Regioselective One‐Pot Synthesis of 2‐Aryl‐6‐bromobenzothiazole from Arylaldehyde and 2‐Aminothiophenol with Phenyltrimethylammonium Tribromide in the Presence of a Catalytic Amount of Antimony(III)bromide.
Authors: Sayama Shinsei
Published: September 2011

The reaction with aromatic aldehydes (II) generally proceeds with better yields than with aliphatic aldehydes (IV).
ChemInform Abstract: Synthesis and Antitumor Activity of Novel Ethyl 3‐Aryl‐4‐oxo‐3,3a,4,6‐tetrahydro‐1H‐furo[3,4‐c]pyran‐3a‐carboxylates.
Authors: Li Ke , et al. et al.
Published: September 2011

The one‐pot, metal‐catalyzed domino reaction of alkylidene malonates (III) with butynediol (IV) provides access to a series of title compounds (V).
ChemInform Abstract: An Alternative Quinoline Synthesis by via Friedlaender Reaction Catalyzed by Yb(OTf)3.
Authors: Genovese Salvatore , Epifano Francesco , Marcotullio Maria Carla , Pelucchini Caroline , Curini Massimo
Published: September 2011

A simple protocol is presented for the condensation of 2‐aminoarylketones with acyclic and cyclic carbonyl compounds to yield substituted quinolines.
ChemInform Abstract: Steric Effect on the Formation of 3H‐Azepine Derivatives from o‐Alkylphenylnitrene and Alcohol as a Nucleophilic Media.
Authors: Ulfa Siti Mariyah , Okamoto Hideki , Satake Kyosuke
Published: September 2011

The steric influence of the ortho‐alkyl group of the nitrobenzene substrate and the nucleophile on the reaction pathway is investigated.
ChemInform Abstract: Nano Ceria Catalyzed Synthesis of α‐Aminophosphonates under Ultrasonication.
Authors: Agawane Sandeep M. , Nagarkar Jayashree M.
Published: September 2011

Various aromatic amines and benzyl amine can be used in the preparation of the biologically interesting title compounds.
ChemInform Abstract: A Mild and Efficient Method for Preparing Alkyl Phenyl Selenides from Alkyl Diphenyl Phosphinites.
Authors: Ngernmaneerat Poonlarp , Munbunjong Wanida , Chavasiri Warinthorn , Jang Doo Ok
Published: September 2011

The reaction pathway is elucidated as well.
ChemInform Abstract: Cross‐Metathesis Transformations of Terpenoids in Dialkyl Carbonate Solvents.
Authors: Bilel Hallouma , Hamdi Naceur , Zagrouba Fethy , Fischmeister Cedric , Bruneau Christian
Published: September 2011

Novel terpenoids are prepared by cross‐metathesis reactions of terpenes with methyl acrylate in dimethyl carbonate or with methyl methacrylate under solvent‐free conditions.
ChemInform Abstract: Cytotoxic Oxasqualenoids from the Red Alga Laurencia viridis.
Authors: Cen‐Pacheco Francisco , Villa‐Pulgarin Janny A. , Mollinedo Faustino , Norte Manuel , Daranas Antonio H. , Fernandez Jose J.
Published: September 2011

Three new polyether squalene derivatives prethyrsenol A (Ia), 13‐hydroxyprethyrsenol A (Ib), and 15‐dehydroxythyrsenol A (IIa), are isolated from the title plant.
ChemInform Abstract: Nobody Can Drink from Closed Bottles, or Why It Is So Difficult to Completely Reduce Solid TiO2 to Solid Ti
Authors: Scholz Fritz
Published: September 2011

Review: 14 refs.
ChemInform Abstract: Vinyl‐Ruthenium Entities as Markers for Intramolecular Electron Transfer Processes
Authors: Muecke Philipp , Linseis Michael , Zalis Stanislav , Winter Rainer F.
Published: September 2011

Review: 108 refs.
ChemInform Abstract: Recent Development in Synthetic Strategies for Oseltamivir Phosphate
Authors: Shibasaki Masakatsu , Kanai Motomu , Yamatsugu Kenzo
Published: September 2011

Review: 67 refs.
ChemInform Abstract: Radical Reactions of Indole
Authors: Badenock Jeanese C.
Published: September 2011

Review: 129 refs.
ChemInform Abstract: New Indole‐Containing Medicinal Compounds
Authors: Wu Yong‐Jin
Published: September 2011

Review: 36 refs.
ChemInform Abstract: Acyclic Oligopyrrolic Anion Receptors
Authors: Maeda Hiromitsu
Published: September 2011

Review: 150 refs.
ChemInform Abstract: Silicon and Germanium Azides
Authors: Pasinszki Tibor , Krebsz Melinda , Wagner Odon
Published: September 2011

Review: 238 refs.
ChemInform Abstract: Uncertainty of Arrhenius Parameters
Authors: Nagy Tibor , Turanyi Tamas
Published: September 2011

Review: 37 refs.
ChemInform Abstract: Chemical Constituents and Biological Activities of Euphorbia fischeriana Steud.
Authors: Sun Yong‐Xu , Liu Ji‐Cheng
Published: September 2011

Review: 35 refs.
ChemInform Abstract: Electroluminescent Materials for White Organic Light Emitting Diodes
Authors: Farinola Gianluca M. , Ragni Roberta
Published: September 2011

Review: 67 refs.
ChemInform Abstract: Solution‐Processable Single‐Material Molecular Emitters for Organic Light‐Emitting Devices
Authors: Zhu Xu‐Hui , Peng Junbiao , Cao Yong , Roncali Jean
Published: September 2011

Review: 50 refs.
Insights into Uranyl Chemistry from Molecular Dynamics Simulations
Authors: Bühl Michael , Wipff Georges
Published: September 2011

First‐principles and purely classical molecular dynamics (MD) simulations for complexes of the uranyl ion (UO22+) are reviewed. Validation of Car–Parrinello MD simulations for small uranyl complexes in aqueous solution is discussed. Special attention is called to the mechanism of ligand‐exchange reactions at the uranyl centre and to effects of solvation and hydration on coordination and structural properties. Large‐scale classical MD simulations are surveyed in the context of liquid–liquid extraction, with uranyl complexes ranging from simple hydrates to calixarenes, and nonaqueous phases from simple organic solvents and supercritical CO2 to ionic liquids.
Radical Chemistry of Iminepyridine Ligands
Authors: Budzelaar Peter H. M.
Published: September 2011

The reactivity of metal fragments MeLi(THF), Me2Mg, Me2Zn and Me3Al with a variety of imine/pyridine ligands was studied by DFT methods. Ligands having at least two such groups in conjugation very effectively accept an electron from a metal–carbon bonding orbital and thus assist alkyl dissociation: the M–Me dissociation free energy ΔGd decreases by about 45 kcal/mol for the Li, Mg and Zn fragments, and by 60–70 kcal/mol for Me3Al. Paths for transfer of an alkyl group to the ligands were also explored. Paths for transfer to ligand carbon atoms were found to have high barriers, and such transfers are instead proposed to proceed via initial M–Me dissociation. Direct alkyl transfer to ligand nitrogen atoms is somewhat easier, and for the most electropositive metal Li such a transfer might compete with radical chemistry. For Dimpy, the most stable products are the C3 and C4 alkylation ones. However, the observed regioselectivity of alkyl transfer (often to Npy or C2) does not correlate with product stability and is likely to be a complicated function of radical stability, steric factors and unpaired electron density distribution. The results illustrate that Dimpy and related ligands should be considered strong, reversible oxidants.
Irreversible Inhibition of Monoamine Oxidase B by the Antiparkinsonian Medicines Rasagiline and Selegiline: A Computational Study
Authors: Borštnar Rok , Repič Matej , Kržan Mojca , Mavri Janez , Vianello Robert
Published: September 2011

We used quantum‐chemical methods to study seven possible mechanisms of monoamine oxidase (MAO) inhibition by acetylenic inhibitors, considering neutral, cationic, anionic and radical mechanisms. MAO is a flavoenzyme responsible for the metabolism of the important neurotransmitters noradrenaline, serotonin and dopamine. It exists in two isoforms: MAO A and MAO B. Selective MAO A inhibitors are used in the treatment of depression, whereas selective MAO B inhibitors such as rasagiline and selegiline are used to relieve symptoms of Parkinson disease. Rasagiline and selegiline are irreversible MAO B inhibitors, each forming a covalent bond with the enzyme's flavin adenine dinucleotide (FAD) cofactor upon inhibition. Although widely used, they both exhibit numerous adverse effects. Our calculations, performed at the B3LYP/6‐311++G(2d,2p)//B3LYP/6‐31+G(d) level of theory, with application of the CPCM solvent reaction field with ϵ = 4 to mimic the polar environment, found that a polar anionic mechanism, involving deprotonation of the inhibitor molecule at the terminal acetylene carbon atom, is the most plausible. The calculated free energies of activation for rasagiline and selegiline by this mechanistic pathway are 19.9 and 23.7 kcal mol–1, respectively, in very good agreement withexperimentally determined values of 20.8 and 21.3 kcal mol–1,respectively. Together with additional experimental and theoretical work, the results presented here could lead to better understanding of the nature of MAO inhibition and possible design of new antiparkinsonians as improved MAO B inhibitors. Some ideas on the strategy to achieve that and perspectives for future work are also given.
Synthesis and Properties of Covalently Linked Trichromophore Systems
Authors: Khan Tamanna K. , Ravikanth Mangalampalli
Published: September 2011

Four covalently linked trichromophore systems containing a central boron dipyrromethene (BODIPY) unit connected to a porphyrin unit through the 3‐position and a core‐modified porphyrin or a porphyrin expanded through the 5‐position were synthesized by treating 3‐bromo‐5‐porphyrinyl BODIPY or 3‐bromo‐5‐rubyrinyl BODIPY with the corresponding hydroxy porphyrin or hydroxy‐expanded porphyrin in CHCl3 at 60 °C. The compounds are freely soluble in common organic solvents and confirmed by mass spectrometry and 1D and 2D NMR spectroscopy techniques. The absorption and electrochemical studies support weak ground‐state interactions among the three chromophore units within the trichromophore systems. The fluorescence studies indicate that BODIPY emission is quenched to a significant degree in all trichromophore systems due to a transfer of energy to one or both macrocyclic units attached to the BODIPY chromophore.
Three‐dimensional computation for flow‐induced vibrations in in‐line and cross‐flow directions of a circular cylinder
Authors: Kondo Norio
Published: September 2011

We present numerical results for in‐line and cross‐flow vibrations of a circular cylinder, which is immersed in a uniform flow and is elastically supported by damper‐spring systems to compute vibrations of a rigid cylinder. In the case of a circular cylinder with a low Scruton number, it is well‐known that two types of self‐excited vibrations appear in the in‐line direction in the range of low reduced velocities. On the other hand, a cross‐flow vibration of the circular cylinder can be excited in the range of high reduced velocities. Therefore, we compute the flow‐induced vibrations of the circular cylinder in the wide range of the reduced velocities at low and high Scruton numbers and discuss about excitation mechanisms in the in‐line and cross‐flow directions. Copyright © 2011 John Wiley & Sons, Ltd.
Paleoenvironmental context of archaeological sites, implications for subsistence strategies under Holocene climate change, northern Kenya
Authors: Ashley Gail M. , Ndiema Emmanuel K. , Spencer Joel Q.G. , Harris John W.K. , Kiura Purity W.
Published: September 2011

The Holocene was time of dramatic climate change in East Africa, shifting from wetter climate in the Early–Mid Holocene (∼10–5ka) to drier climates in the Late Holocene, followed by a slight reversal at <1ka. The Holocene was a time of cultural change from hunter‐gatherer and fishing to pastoralism. Recent excavations along the eastern shores of Lake Turkana, Kenya (4°N) provide new archaeological materials, a high‐resolution stratigraphic and paleoenvironmental data set, OSL dates, and cultural records in the context of documented environmental change (falling lake levels). Archaeological site FwJj25 (4.20 ± 0.28ka), on the northeastern margin of Lake Turkana, provides one of the earliest records of pastoralism in the region. The palimpsest record of FwJj5 (0.90 ± 0.06ka) was in a small valley containing a groundwater seep located 5km from the lake. FwJj5 reflects occupation by people who may have covered great distances in accessing resources, but were likely drawn to an environmental refugia of freshwater springs during times of regional aridity. © 2011 Wiley Periodicals, Inc.
Paleolithic hunting in a southern Moravian landscape: The case of Milovice IV, Czech Republic
Authors: Svoboda Jiří , Bocheńnski Zbigniew M. , Čulíková Věra , Dohnalová Alena , Hladilová Sárka , Hložek Martin , Horáček Ivan , Ivanov Martin , Králík Miroslav , Novák Martin , Pryor Alexander J.E. , Sázelová Sandra , Stevens Rhiannon E. , Wilczyńnski Jarosław , Wojtal Piotr
Published: September 2011

The Dolní Věstonice–Pavlov–Milovice area (Czech Republic) on the slopes of the Pavlov Hills provides an opportunity for correlating the geomorphology of the Dyje River valley with Gravettian settlement patterns. Although the sites vary in size and complexity, they create a regular chain of strategic locations at elevations between 200 m and 240 m asl. In 2009, a road collapsed into deserted cellars inside the village of Milovice and revealed a complex of archaeological layers deep within loess, at an elevation of only 175 m asl. This paper presents an analysis of this atypical archaeological site location and compares the results with the other sites. We argue that this location allowed direct contact with mammoth herds concentrated on the floodplain, while the aquatic environment offered possibilities for gathering plants and fishing. This site represents a new aspect of organized settlement, hunting strategies, and short‐distance human movements during the Gravettian within this area. © 2011 Wiley Periodicals, Inc.
Spatial variations and temporal changes in potential evaporation in the Tarim Basin, northwest China (1960–2006): influenced by irrigation?
Authors: Han Songjun , Hu Heping
Published: September 2011

The spatial pattern and temporal changes in potential evaporation (1960–2006) were evaluated using data from 48 meteorological stations in the Tarim Basin. These stations are located in four typical landscapes with varying irrigation influences. Mean annual potential evaporation is low in stations in the mountainous regions, next in the large oasis regions with extensive irrigation and small oasis regions with restricted irrigation, whereas they are high in the desert regions. The spatial pattern of annual mean potential evaporation is owing to the aerodynamic term, while the radiation term is relatively constant in different regions. The significant levels of the trends in potential evaporation and the radiation and aerodynamic terms in different regions were detected using the non‐parametric Mann–Kendall test. More significant decreasing trends in annual potential evaporation with relatively constant radiation term were found in the oasis regions (especially the large oasis regions) than that in the mountainous and desert regions. In the large oasis regions, the pronounced decrease in potential evaporation is mainly attributed to the decrease in wind speed and the increase in relative humidity. The long‐term mean and annual potential evaporation with an almost constant radiation term were found to be complementary with actual evaporation influenced by irrigation. Copyright © 2011 John Wiley & Sons, Ltd.
The impact of climatic variability and change in the hydroclimatology of Lake Winnipeg watershed
Authors: Ehsanzadeh Eghbal , van der Kamp Garth , Spence Christopher
Published: September 2011

The hydroclimatology of prairie‐dominated portions of the Lake Winnipeg watershed was investigated to determine the possible presence of trends and shifts in variables that may influence the streamflow regimes and water quality of Lake Winnipeg. The total annual streamflow, precipitation, runoff ratio and daily maximum streamflow in the two major tributaries of the Assiniboine River and Red River were analysed for a range of nonstationary behaviours. Each of these rivers has been gauged for more than 90 years. The methods used included a nonparametric Mann–Kendall test modified to account for diverse memory properties (i.e. short term versus long term) and a Bayesian change point detection model to identify possible segments of time series with inconsistent nonstationary behaviour. Although there is no evidence of statistically significant trends in precipitation and streamflow in the Assiniboine River watershed, a shift‐type nonstationarity in annual runoff and runoff ratio was observed in this area, which is manifested in the form of a sequence of wet and dry spells during the last century. Precipitation and runoff metrics in the American portion of the study area (i.e. Red River watershed) were characterised with both gradual and abrupt changes with an extremely increasing rate of streamflow beyond that of intensified precipitation. The nonproportional watershed runoff response is attributed to the dynamic nature of contributing areas that, together with the semiarid climate, leads to sudden changes of streamflow due to major or even some times minor changes in climate inputs. It is evident that streamflow in the depression‐dominated landscapes of the semiarid glaciated plains of North America is particularly sensitive and vulnerable to minor climate variability and change. This study provides valuable insights into the highly complex precipitation–runoff relationship in depression‐dominated landscapes and could have important implications for water management in this part of North America and comparable regions. Copyright © 2011 John Wiley & Sons, Ltd.
Hydrologic response of a Hawaiian watershed to future climate change scenarios
Authors: Safeeq Mohammad , Fares Ali
Published: September 2011

The impact of potential future climate change scenarios on streamflow and evapotranspiration (ET) in a mountainous Hawaii watershed was studied using the distributed hydrology soil vegetation model (DHSVM). The hydrologic response of the watershed was simulated for 43 years for different levels of atmospheric CO2 (330, 550, 710 and 970 ppm), temperature (+1.1 and + 6.4 °C) and precipitation (±5%, ±10% and ±20%) on the basis of the Intergovernmental Panel on Climate Change (IPCC) AR4 projections under current, B1, A1B1 and A1F1 emission scenarios. Vegetation leaf conductance and leaf area index were modified to reflect the increase in CO2 concentration. The relative departure of streamflow and ET from their levels during the reference scenarios was calculated on a monthly and annual basis. Results of this study indicate that the streamflow and ET are less sensitive to changes in temperature compared with changes in precipitation. However, temperature increase coupled with precipitation showed significant effect on ET and streamflow. Changes in leaf conductance and leaf area index with increasing CO2 concentration under A1F1 scenario had a significant effect on ET and subsequently on streamflow. Evapotranspiration is less sensitive than streamflow for a similar level of change in precipitation. On the basis of a range of climate change scenarios, DHSVM predicted a change in ET by ±10% and streamflow between −51% and 90%. From the six ensemble mean scenarios for AR4 A1B, simulations suggest reduction in streamflow by 6.7% to 17.2%. These reductions would produce severe impact on water availability in the region. Copyright © 2011 John Wiley & Sons, Ltd.
Snow measurement by GPS interferometric reflectometry: an evaluation at Niwot Ridge, Colorado
Authors: Gutmann Ethan D. , Larson Kristine M. , Williams Mark W. , Nievinski Felipe G. , Zavorotny Valery
Published: September 2011

Snow is a critical storage component in the hydrologic cycle, but current measurement networks are sparse. In addition, the heterogeneity of snow requires surveying larger areas to measure the areal average. We presented snow measurements using GPS interferometric reflectometry (GPS‐IR). GPS‐IR measures a large area (~100 m2), and existing GPS installations around the world have the potential to expand existing snow measurement networks. GPS‐IR uses a standard, geodetic GPS installation to measure the snow surface via the reflected component of the signal. We reported GPS‐IR snow depth measurements made at Niwot Ridge, Colorado, from October 2009 through June 2010. This site is in a topographic saddle at 3500 m elevation with a peak snow depth of 1.7 m near the GPS antenna. GPS‐IR measurements are compared with biweekly snow surveys, a continuously operating scanning laser system and an airborne light detection and ranging (LIDAR) measurement. The GPS‐IR measurement of peak snowpack (1.36–1.76 m) matches manual measurements (0.95–1.7 m) and the scanning laser (1.16 m). GPS‐IR has RMS error of 13 cm (bias = 10 cm) compared with the laser, although differences between the measurement locations make comparison imprecise. Over the melt season, when the snowpack is more homogenous, the difference between the GPS‐IR and the laser is reduced (RMS = 9 cm, bias = 6 cm). In other locations, the GPS and the LIDAR agree on which areas have more or less snow, but the GPS estimates more snow on the ground on tracks to the west (1.58 m) than the LIDAR (1.14 m). Copyright © 2011 John Wiley & Sons, Ltd.
Transpiration and plant water relations of evergreen woody vegetation on a recently constructed artificial ecosystem under seasonally dry conditions in Western Australia
Authors: Gwenzi Willis , Veneklaas Erik J. , Bleby Timothy M. , Yunusa Isa A.M. , Hinz Christoph
Published: September 2011

Understanding transpiration and plant physiological responses to environmental conditions is crucial for the design and management of vegetated engineered covers. Engineered covers rely on sustained transpiration to reduce the risk of deep drainage into potentially hazardous wastes, thereby minimizing contamination of water resources. This study quantified temporal trends of plant water potential (ψp), stomatal conductance (gs), and transpiration in a 4‐year‐old evergreen woody vegetation growing on an artificial sandy substrate at a mine waste disposal facility. Transpiration averaged 0.7 mm day−1 in winter, when rainfall was frequent, but declined to 0.2 mm day−1 in the dry summer, when the plants were quite stressed. In winter, the mean ψp was −0.6 MPa at predawn and −1.5 MPa at midday, which were much higher than the corresponding summer values of −2.0 MPa and −4.8 MPa, respectively. The gs was also higher in winter (72.1–95.0 mmol m−2 s−1) than in summer (<30 mmol m−2 s−1), and negatively correlated with ψp (p < 0.05, r2 = 0.71–0.75), indicating strong stomatal control of transpiration in response to moisture stress. Total annual transpiration (147.2 mm) accounted for only 22% of the annual rainfall (673 mm), compared with 77% to 99% for woody vegetation in Western Australia. The low annual transpiration was attributed to the collective effects of a sparse and young vegetation, low moisture retention of the sandy substrate, and a superficial root system constrained by high subsoil pH. Amending the substrate with fine‐textured materials should improve water storage of the substrate and enhance canopy growth and deep rooting, while further reducing the risk of deep drainage during the early stages of vegetation establishment and in the long term. Overall, this study highlights the need to understand substrate properties, vegetation characteristics, and rainfall patterns when designing artificial ecosystems to achieve specific hydrological functions. Copyright © 2011 John Wiley & Sons, Ltd.
The influence of KRAS and BRAF mutations on the efficacy of cetuximab‐based first‐line therapy of metastatic colorectal cancer: An analysis of the AIO KRK‐0104‐trial
Authors: Modest D.P. , Jung A. , Moosmann N. , Laubender R.P. , Giessen C. , Schulz C. , Haas M. , Neumann J. , Boeck S. , Kirchner T. , Heinemann V. , Stintzing S.
Published: September 2011

Our study investigated the impact of specific KRAS mutations and BRAF mutation on progression‐free survival (PFS) and overall survival (OS) in patients with metastatic colorectal cancer (mCRC) treated within the AIO KRK‐0104‐trial as first‐line therapy. In total, 146 (of 185) patients were included in this analysis. Seventy‐nine patients presented with KRAS/BRAF wild‐type (wt), 41 patients with a KRAS codon 12 and nine patients with a KRAS codon 13 mutation. Seventeen patients presented a BRAF‐mutated tumor. The patients of our study were treated with CAPIRI/CAPOX plus cetuximab. Major differences regarding PFS and OS were observed depending on the mutation of the tumor. PFS was 8 months in patients with wt‐tumors, 5.8 months with codon 12‐mutated, 9.9 months with codon 13‐mutated and 4.2 months with BRAF‐mutated tumors. OS was 23.5 months in patients with wt‐tumors, 18.9 months with codon 12‐mutated, 26.2 months with codon 13‐mutated and 13.0 months with BRAF‐mutated tumors. Although the conventional separation of patients with KRAS wild‐type versus KRAS mutant tumors did not have a significant impact on outcome parameters in the AIO KRK 0104‐trial, this analysis demonstrates that markedly differing results are obtained when subtypes of KRAS and BRAF mutation are taken into account.
A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions ofL‐phenylalanine
Authors: Purushotham Uppula , Vijay Dolly , Narahari Sastry G.
Published: September 2011

The structure and stability of various conformations ofL‐phenylalanine (PheN) and its zwitterions (PheZ), along with their ionized counterparts, cation (PheC) and anion (PheA), generated by adding and removing a proton respectively, have been investigated using first principle calculations in vacuum and in solution. This is followed by an extensive study on various possible dimer (PheD) conformations, which are noncovalently bound units without a peptide bond. This study results in 52, 31, 12, 9, and 11 minimum energy structures on the potential energy surfaces of PheD, PheN, PheC, PheA, and PheZ, respectively. Several important nonbonded interactions such as hydrogen bonds, NH‐π, CH‐π, OH‐π, and π‐π interactions, which impart stability to the monomeric and dimeric units, have been analyzed. The capability and strength of the nonbonded interactions drastically changing the conformational orientations of monomeric units has been illustrated. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules
Authors: Ootani Yusuke , Taketsugu Tetsuya
Published: September 2011

An ab initio molecular dynamics approach is combined with the semiclassical tunneling method of Makri and Miller, which is applied to estimations of tunneling splitting in the umbrella inversion of ammonia and the intramolecular hydrogen transfer in malonaldehyde. In the application to malonaldehyde, effects of multidimensionality are examined by assigning quantum zero‐point energies only to significant vibrational modes and changing the amount of energy given to other degrees of freedom. The calculated tunneling splitting values are in good agreement with the corresponding experimental values for both molecules. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
A novel human hepatoma cell line, FLC‐4, exhibits highly enhanced liver differentiation functions through the three‐dimensional cell shape
Authors: Laurent Thomas , Murase Daiki , Tsukioka Sayaka , Matsuura Tomokazu , Nagamori Seishi , Oda Hiroaki
Published: September 2011

We characterized three‐dimensional human hepatoma cell lines, functional liver cell (FLC) cell lines, to establish a highly differentiated hepatoma cell line. We investigated the effect of extracellular matrix and cell morphology on liver‐specific gene expression in FLC cells. The hepatocyte nuclear factor‐4α (HNF‐4α) and other liver‐specific gene expressions were enhanced in spherical FLC‐4 cells on EHS‐gel, but other human hepatoma cells such as HepG2 did not show the enhancement. Importantly, the liver‐specific gene expression levels in spherical FLC‐4 cells cultured on EHS‐gel were comparable to those of human liver and were much higher than those of other human hepatoma cell lines. The major matrix components and growth factors in EHS‐gel did not affect cell shape and liver functions. To exclude any effect of the extracellular matrix, we made spherical FLC‐4 cells by actin filament disruption. The actin‐disrupted spherical cells also showed an enhanced liver‐specific gene expression. We concluded that three‐dimensional cell shape per se is one of the most important determinants of liver differentiation functions in FLC‐4 cells. Cell morphology‐dependent induction of liver‐specific gene expression was mediated through microtubule organization. In conclusion, differentiation of FLC‐4 human hepatoma cell line can be enhanced to a human liver‐like level through the three‐dimensional cell shape in a microtubule‐dependent manner. J. Cell. Physiol. 227: 2898–2906, 2012. © 2011 Wiley Periodicals, Inc.