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Quantitative Electrophilicity Measures

物理化学学报 2018年第6期34卷 662-674页

作者： GONZáLEZ Marco Martínez cáRDENAS carlos RODRíGUEZ Juan I. LIU Shubin HEIDAR-ZADEH Farnaz MIRANDA-QUINTANA Ramón alain AYERS Paul W. Laboratory of computational and Theoretical chemistry Faculty of Chemistry University of Havana Havana 10400 Cuba. Departamento de Quimica and Centro de Quimica Universidade de Coimbra 3004-535 Coimbra Portugal. Departamento de Fisica Fac

Quantitative correlation of several theoretical electrophilicity measures over different families of organic compounds are examined relative to the experimental values of Mayr et ***,the ability to predict these values accurately will help to elucidate the reactivity and selectivity trends observed in charge-transfer reactions.A crucial advantage of this theoretical approach is that itprovides this information without the need of experiments,which are often demanding and ***,two different types of electrophilicity measures were ***,models derived from conceptual density functional theory(c-DFT),including Parr's original proposal and further generalizations of this index,are *** instance,the approaches of Gázquez et *** chamorro et *** considered,whereby it is possible to distinguish between processes in which a molecule gains or loses ***,we also explored two novel electrophilicity *** one hand,the potential of environmental perturbations to affect electron incorporation into a system is analyzed in terms of recent developments in *** studies highlight the importance of considering the molecular surroundings when a consistent description of chemical reactivity is *** the other hand,we test a new definition of electrophilicity that is free from inconsistencies(so-called thermodynamic electrophilicity).This approach is based on Parr's pioneering insights,though it corrects issues present in the standard working expression for the calculation of ***,we use machine-learning tools(i.e.,symbolic regression) to identify the models that best fit the experimental *** this way,the best possible description of the electrophilicity values in terms of different electronic structure quantities is ***,this straightforward approach enables one to obtain good correlations between the theoretical and experimental quantities by using the simple,yet p

关键词： Electrophilicity conceptual density functional theory Symbolic regression Genetic programming Grammatical evolution

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Prognostic impact of body mass index on in-hospital bleeding complications after ST-segment elevation myocardial infarction

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World Journal of cardiology 2020年第1期12卷 44-54页

作者： Delphine Ingremeau Sylvain Grall Florine Valliet Laurent Desprets Fabrice Prunier alain Furber Loïc Bière Department of cardiology Angers University HospitalAngers 49933France UMR cNRS 6015-INSERM U1083 Institut MitoVascUniversity of AngersAngers 49100France Department of cardiology Saumur HospitalSaumur 49403France Department of cardiology Cholet HospitalCholet 49300France

BAcKGROUND ST-elevation myocardial infarction(STEMI)remains a major cause of mortality despite early revascularization and optimal medical *** individual management by considering patients’specificities may help in improving post-STEMI *** To evaluate whether in-hospital bleeding complications may be involved in post STEMI prognosis among overweight *** We prospectively included 2070 patients with a STEMI between January 2005 and December 2012 in the French observational cohort,“Registre d’Infarctus Maine-Anjou”.Bleeding Academic Research consortium(BARc)in-hospital bleeding complications were *** Of 705 patients(35.3%)were presented as being of normal weight,defined as a body mass index(BMI)cardiovascular mortality was lower for BMI≥25 kg/m^2(5.3%and 7.1%)patients than for normal weight patients(10.8%)(P=0.001).We found an interaction between the effect of BARc 3 on mortality and BMI *** a BARc 3 was related to a higher 1-year mortality in general(HR:2.58,95%cI:1.44-4.64,P≤0.001),prognosis was even worse in normal weight patients(HR:2.97,95%cI:1.61-5.5,PcI:1.02-3.69,P=0.041).cONcLUSION Normal weight patients presented higher rates of in-hospital bleeding complications and lower survival after a *** mortality might be due to greater vulnerability to bleeding amongst normal weight patients.

关键词： Myocardial infarction Body mass index Bleeding complications Obesity paradox

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Effect of the desolventizing/toasting process on chemical composition and protein quality of rapeseed meal

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Journal of Animal Science and Biotechnology 2017年第1期8卷 205-216页

作者： Rainer Mosenthin Ulrike Messerschmidt Nadja Sauer Patrick carre alain Quinsac Friedrich Schone University of Hohenheim Institute of Animal Science Emil-Wolff Strasse 10 Stuttgart 70599 Germany KWS SAAT SE Grimsehlstrasse 31 Einbeck 37555 Germany Landwirtschaftliche Untersuchungs- und Forschungsanstalt Speyer Obere Langgasse 40 Speyer 67346 Germany OLEAD 11 rue Monge Parc Industriel Pessac 33600 France Terres Inovia 11 rue Monge Parc Industriel Pessac 33600 France Thuringian State Institute of Agriculture Naumburger Strasse 98 Jena 07743 Germany

Background： During processing in a desolventizer/toaster（DT）, rapeseed meal（RSM） is heated to evaporate the hexane and to reduce the level of heat-labile anti-nutritional factors such as glucosinolates（GSL）. However, excessive heat treatment may reduce amino acid（AA） content in addition to lower AA digestibility and availability in RSM. The objective of the present study was to produce from one batch of a 00-rapeseed variety（17 μmol GSL/g dry matter（DM）, seed grade quality） five differently processed RSM under standardized and defined conditions in a pilot plant,and to determine the impact of these different treatments on protein solubility and chemical composition, in particular with regard to contents of AA including reactive Lys（rL ys） and levels of total and individual ***： Four RSM were exposed to wet toasting conditions（WetT c） with increasing residence time in the DT of 48,64, 76, and 93 min. A blend of these four RSM was further processed, starting with saturated steam processing（〈 100 °c）and followed by exposure to dry toasting conditions（DryT c） to further reduce the GSL content in this ***： The contents of neutral detergent fiber and neutral detergent fiber bound crude protein（cP） increased linearly（P 〈 0.05）, as residence time of RSM in the DT increased from 48 to 93 min, whereas contents of total and most individual GSL and those of Lys, rL ys, cys, and the calculated ratio of Lys：cP and r Lys：cP decreased linearly（P ≤ 0.05）.The combination of wet heating and DryT c resulted in the lowest GSL content compared to RSM produced under WetT c, but was associated with lowest protein ***： It can be concluded that by increasing residence time in the DT or using alternative processing conditions such as wet heating combined with DryT c, contents of total and individual GSL in RSM can be substantially *** in vivo studies are warranted to elucidate if and to which extent the observed differences in protein quality and

关键词： Anti-nutritional factor Glucosinolate Processing Protein quality Rapeseed meal

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作者： alain Badiou.

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In vitro activity and in vivo efficacy of a combination therapy of diminazene and chloroquine against murine visceral leishmaniasis

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The Journal of Biomedical Research 2015年第3期29卷 214-223页

作者： Samuel W.Mwololo Joshua M.Mutiso John c.Macharia alain J.Bourdichon Michael M.Gicheru Department of Zoological Sciences Kenyatta University Department of Tropical and Infectious Diseases Institute of Primate Research BPM Bulk Medicine and Pharmaceuticals Production TROPMED GMbH

The present study evaluated the in vitro activity and in vivo efficacy of diminazene combined with chloroquine as a potential drug against Leishmania donovani. Amphotericin B was used as a positive control drug. In vitro activity involved incubation of various drug concentrations with promastigotes or vero cells in culture before determination of parasite growth inhibition or cell death while in vivo evaluations involved infection of various mice groups with virulent L. donovani parasites and treatment with test drug compounds following disease establishment. Weight changes in experimental mice were also evaluated before infection and throughout the experiment. The results indicated that the diminazene-chloroquine combination was at least nine times more efficacious than individual drugs in killing promastigotes in culture. The diminazene-chloroquine combination was safer （Ld50=0.03±0.04） than Amphotericin B （Ld50=0.02±0.01）. Body weight in infected mice increased significantly （P=0.0007） from day 7 to day 37 following infection （P=0.026）. However, body weight remained comparable in all mice groups during treatment （P=0.16）. The diminazene-chloroquine combination significantly reduced splenic parasite numbers as compared to individual drug therapies （P=0.0001） although Amphotericin B was still more efficacious than any other treatment （P=0.0001）. Amongst the test compounds, the diminazene-chloroquine combination showed the lowest level of IgG antibody responses with results indicating significant negative correlation between antileishmanial antibody responses and protection against disease. These findings demonstrate the positive advantage and the potential use of a combined therapy of diminazene-chloroquine over the constituent drugs. Further evaluation is recommended to determine the most efficacious combination ratio of the two compounds.

关键词： efficacy diminazene-chloroquine combination therapy Leishmania donovani visceral leishmaniasis BALB/c mice

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Large electromechanical strain at high temperatures of novel <001> textured BiFeGaO3-BaTiO3 based ceramics

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Journal of Materials Science & Technology 2020年第13期47卷 92-99页

作者： Jiangguli Peng Wenbin Liu Jiangtao Zeng Liaoying Zheng Guorong Li Anthony Rousseau alain Gibaud Abdelhadi Kassiba Key Laboratory of Inorganic Functional Material and Device Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 201899China Institut des Molécules et Matériaux du Mans(IMMM) CNRS UMR 6283Facultédes SciencesUniversitédu MaineAvenue O.Messiaen72085 Le MansCedex 09France center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

BiFeGaO3-BaTiO3(BFG-BT)based ceramics with a large piezoelectric coefficient are potential high performance lead-free piezoelectric *** this work,textured and random BFG-BT ceramics were realized by the solid state reaction method with and without BaTiO3(BT)*** ceramics were obtained by a reactive templated grain growth(RTGG)method leading to a high-temperature electromechanical strain of S=0.27%at 40 kV/cm and to an effective piezoelectric coefficient(d33*)up to 685 pm/V at 180℃.The easy movement of oriented domains enhanced the electromechanical strain under an applied electric field in textured sample(Lotgering factor f=66.3%).Structural investigations reveal that the proportion and degree of distortion of BFG-BT rhombohedral phase(R3c)reached its maximum in textured ceramics,resulting in large ferrodistortive displacements under electric *** addition,the dense nanodomains with low domain wall energies,inferred from the high-resolution transmission electron microscope(HR-TEM)observations,contribute to the extra displacement of the textured sample under an applied electric *** textured ceramics,the remnant polarization was stable(about 17μc/cm2)from room temperature to 180℃,contributing to the stable ferroelectric property at high *** the introduction of BT templates,high-density nanodomains were formed and the Burns temperature was enhanced in textured *** electromechanical strain,polarization and dielectric behavior were correlated to the textured or random forms of the BFG-BT based ceramics.

关键词： Textured ceramics Strain hysteresis Reactive templated grain growth Dielectric responses

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composition and antimicrobial activity of cistus munbyi essential oil: an endemic plant from Algeria

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Journal of Forestry Research 2017年第6期28卷 1127-1132页

作者： Fethi Benbelaid Abdelmounaim Khadir Mourad Bendahou Mohamed Amine Abdoune alain Muselli Jean costa Laboratory of Applied Microbiology in Food Biomedical and Environment Aboubekr Belkad UniversityP.O. Box 119 13000 Tlemcen Algeria Department of Biology University of Oran 1 Ahmed Ben Bella Es Senia Oran Algeria Laboratory of Natural Products chemistry University of Corsica UMR CNRS 6134 Campus Grimaldi BP 5220250 Corte France Department of Biology Faculty of Sciences of Nature LifeEarth and Universe Aboubekr Belkad UniversityP.O. Box 119 13000 Tlemcen Algeria

The chemical composition and antimicrobial potential of cistus munbyi essential oil were studied for the first time. Gc and Gc–MS analysis revealed 48 compounds representing 96.98% of the oil. Terpinen-4-ol(23.75%), meta-cymene(17.30%), and Sabinene(12.38%)were the major constituents. Antimicrobial activity was evaluated against nine pathogens using the disc diffusion and broth micro-dilution methods. Results show that *** essential oil possesses strong antimicrobial activity against all strains, regardless if Gram-positive or Gramnegative bacteria, or yeast, with MIcs values not exceeding10(mg/ml). In addition to its efficacy, c. munbyi essential oil has an unusual antimicrobial potency which is attributed to its specific chemical composition. Thus, findings presented here suggest that endemic c. munbyi contains a very interesting essential oil that may be valuable in several areas.

关键词： Antimicrobial activity chemical composition cistus munbyi Essential oil

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Immersible ergocycle prescription as a function of relative exercise intensity

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Journal of Sport and Health Science 2017年第2期6卷 219-224页

作者： Mauricio Garzon Mathieu Gayda Anil Nigam alain-Steve comtois Martin Juneau cardiovascular Prevention and Rehabilitation centre (EPIc) Montreal Heart Institute and University of Montreal Montreal Quebec HIT 1N6 Canada Research center Montreal Heart Institute and University of Montreal Montreal Quebec H1T 1C8 Canada Department of Kinesiology University of Monireal Montreal Quebec H3T 1J4 Canada Department of Medicine University of Montreal Montreal Quebec H3T 1J4 Canada Kinanthropology Department University of Quebec in Montreal (UQAM) Montreal Quebec H2X 1Y4 Canada

Purpose: The purpose of this study was to establish the relationship between various expressions of relative exercise intensity percentage of maximal oxygen uptake(%VO_(2max)), percentage of maximal heart rate(%HR_(max)), %VO_2 reserve(%VO_2R), and %HR reserve(%HRR)) in order to obtain the more appropriate method for exercise intensity prescription when using an immersible ergocycle(IE) and to propose a prediction equation to estimate oxygen consumption(VO_2) based on IE pedaling rate(rpm) for an individualized exercise training ***: Thirty-three healthy participants performed incremental exercise tests on IE and dryland ergocycle(DE) at equal external power output(Pext). Exercise on IE began at 40 rpm and was increased by 10 rpm until exhaustion. Exercise on DE began with an initial load of 25 W and increased by 25 W/min until exhaustion. VO_2 was measured with a portable gas analyzer(cOSMED K4b^2) during both incremental tests. On IE and DE, %VO_2R, %HRmax, and %HRR at equal Pext did not differ(p > 0.05).Results: The %HRR vs. %VO_2R regression for both IE and DE did not differ from the identity line %VO_2R IE = 0.99 × HRR IE(%) + 0.01(r^2= 0.91, SEE = 11%); %VO_2R DE = 0.94 × HRR DE(%) + 0.01(r^2= 0.94, SEE = 8%). Similar mean values for %HRmax, %VO_2R, and %HRR at equal Pext were observed on IE and DE. Predicted VO_2 obtained according to rpm on IE is represented by: VO_2(L/min) = 0.000542 × rpm2-0.026 × rpm + 0.739(r = 0.91, SEE = 0.319 L/min).conclusion: The %HRR–%VO_2R relationship appears to be the most accurate for exercise training prescription on IE. This study offers new tools to better prescribe, control, and individualize exercise intensity on IE.

关键词： Exercise prescription Heart rate Immersed ergocycle Oxygen uptake Pedaling rate

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Evaluation of IoT Measurement Solutions from a Metrology Perspective

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computer Systems Science & Engineering 2023年第11期47卷 2455-2479页

作者： Donatien Koulla Moulla Ernest Mnkandla alain Abran School of computing University of South AfricaJohannesburg1709South Africa Department of Fundamental Sciences University of MarouaMaroua46Cameroun Department of Software Engineering and Information Technology École de Technologie SupérieureMontréalH3C 1K3Canada

To professionally plan and manage the development and evolution of the Internet of Things(IoT),researchers have proposed several IoT performance measurement *** performance measurement solutions can be very valuable for managing the development and evolution of IoT systems,as they provide insights into performance issues,resource optimization,predictive maintenance,security,reliability,and user ***,there are several issues that can impact the accuracy and reliability of IoT performance measurements,including lack of standardization,complexity of IoT systems,scalability,data privacy,and *** previous studies proposed several IoT measurement solutions in the literature,they did not evaluate any individual one to figure out their respective measurement strengths and *** study provides a novel scheme for the evaluation of proposed IoT measurement solutions using a metrology-coverage evaluation based on evaluation theory,metrology principles,and software measurement best *** evaluation approach was employed for 12 IoT measure categories and 158 IoT measurement solutions identified in a Systematic Literature Review(SLR)from 2010 to *** metrology coverage of these IoT measurement solutions was analyzed from four perspectives:across IoT categories,within each study,improvement over time,and implications for IoT practitioners and *** criteria in this metrology-coverage evaluation allowed for the identification of strengths and weaknesses in the theoretical and empirical definitions of the proposed IoT measurement *** found that the metrological coverage varies significantly across IoT measurement solution categories and did not show improvement over the 2010–2021 *** findings can help practitioners understand the limitations of the proposed measurement solutions and choose those with stronger *** evaluation results can also be used by researchers to improve current Io

关键词： Internet of Things IoT measurement solutions software engineering measurement metrology metrics

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General Neural Process in cycling Exercise

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Journal of Science in Sport and Exercise 2023年第1期5卷 1-15页

作者： Victor Scholler alain Groslambert Frederic Grappe Sidney Grosprêtre EA4660 C3S Culture Sport Health SocietyUniversity of Bourgogne Franche-Comté25000 BesançonFrance Equipe cycliste Groupama-FDJ 25000 BesançonFrance Laboratory of Athlete-Material-Environment(LAME) 56 chemin des Montarmots25000 BesançonFrance c3S Laboratory UPFR Sport31Chemin de l’Epitaphe25000 BesançonFrance

Performance in cycling is frequently related to metabolic or biomechanical ***,the contribution of the neu-rophysiological system during cycling is often poorly considered in performance ***,cycling is a complex whole-body physical exercise that necessitates specific coordination and fine control of motor output to manage the dif-ferent *** ability to produce different levels of intensity of exercise would require optimizing many functions of the central nervous system from the brain’s treatment of sensory signals to complex motor command execution via the corticospinal *** review proposes an integrative approach to the factors that could influence cycling performance,based on neurophysiological and cognitive ***,we report data relying on brain activity signals,to account for the different brain areas and cognitive functions ***,because the motor command is highly dependent upon its regulation along the corticospinal pathway,we expose the modulation of corticospinal and spinal excitabilities during *** present these later by reviewing the literature of studies using transcranial magnetic or percutaneous nerve ***,we describe a model of neural and cognitive adjustments that occur with acute and chronic cycling practices,with several areas of improvement focusing on these factors,including mental and cognitive training.

关键词： cognition Motor areas Electroencephalography Transcranial magnetic stimulation Spinal excitability

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