A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions ...A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.展开更多
Background:Women with obesity have higher risk of adverse pregnancy outcomes,including preeclampsia(PE).Late-gestational hypertension,aberrant fetoplacental development,and fetal growth restriction(FGR),hallmarks of P...Background:Women with obesity have higher risk of adverse pregnancy outcomes,including preeclampsia(PE).Late-gestational hypertension,aberrant fetoplacental development,and fetal growth restriction(FGR),hallmarks of PE,are observed spontaneously in BPH/5 mice.Similar to obese preeclamptic women,BPH/5 mice have higher visceral white adipose tissue(WAT)and circulating leptin.We hypothesized that attenuation of maternal obesity and serum leptin in pregnant BPH/5 mice will improve fetoplacental development by decreasing hypoxia markers and leptin expression at the maternal-fetal interface.Methods:To test this hypothesis,BPH/5 mice were fed ad libitum(lib)and pair-fed(PF)to C57 ad lib controls beginning at embryonic day(e)0.5.Hypoxia-related genes,hypoxia inducible factor(Hif)1α,stem cell factor(Scf),heme oxygenase-1(Ho-1),leptin(Lep),and leptin receptor(LepR)were assessed in e7.5 implantation sites.Results:BPH/5 ad lib had 1.5 to 2-fold increase in Hif1α,Scf,and Ho-1 mRNA and a greater than 3-fold increase in leptin mRNA vs.C57 that was attenuated with PF.Exogenous leptin promoted Hif1αand Ho-1 mRNA expression in e7.5 decidua in vitro.While hypoxic conditions in vitro did not change decidual leptin mRNA.Furthermore,BPH/5 PF mice demonstrated improved fetal and placental outcomes later in gestation,with greater placental vascular area by e18.5 and attenuation of FGR.Conclusion:In conclusion,pair-feeding BPH/5 mice beginning at conception may improve placental vasculature formation via decreased leptin and hypoxia-associated markers in this model.Future investigations are needed to better determine the effect of hypoxia and leptin on pregnancy outcomes in obese pregnant women.展开更多
Meloxicam(MLX) is an anti-inflammatory drug susceptible to variations and crystalline transitions. In compounding pharmacies, the complete crystallographic evaluation of the raw material is not a routine procedure. We...Meloxicam(MLX) is an anti-inflammatory drug susceptible to variations and crystalline transitions. In compounding pharmacies, the complete crystallographic evaluation of the raw material is not a routine procedure. We performed a complete crystallographic characterization of aleatory raw MLX samples from compounding pharmacies. X-ray diffraction indicated the presence of two crystalline forms in one sample. DSC experiments suggested that crystallization, or a crystal transition, occurred differently between samples. The FTIR and ~1H NMR spectra showed characteristic assignments.^(13)C solid-state NMR spectroscopy indicated the presence of more than one phase in a sample from pharmacy B. The Hirshfeld surface analysis, with electrostatic potential projection, allowed complete assignment of the UV spectra in ethanol solution. The polymorph I of meloxicam was more active than polymorph III in an experimental model of acute inflammation in mice. Our results highlighted the need for complete crystallographic characterization and the separation of freely used raw materials in compounding pharmacies,as a routine procedure, to ensure the desired dose/effect.展开更多
In the present paper the main results of the pre-operational studies related to the energization maneuver of a Half-Wavelength Transmission Line (AC-Link), are presented. The simulations were performed in PSCAD with a...In the present paper the main results of the pre-operational studies related to the energization maneuver of a Half-Wavelength Transmission Line (AC-Link), are presented. The simulations were performed in PSCAD with actual Brazilian system data. Specifically the following studies were performed: electromagnetic transient studies of energization maneuver considering no fault and the occurrence of fault along the trunk;dynamic analysis of generator units that will energize the AC-Link;TRV on the circuit-breaker that will energize the trunk. The main conclusion is that the AC-Link energization experiment can be implemented without jeopardizing or causing time-life reduction of the equipment involved in the experiment, which comprises the generator unit that will energize the trunk, the step-up transformer, the arresters that will be kept during the experiments, as well as the circuit-breaker that will energize and then trip the AC-Link.展开更多
Among the several types of inorganic nanoparticles available,silica nanoparticles(SNP)have earned their relevance in biological applications namely,as bioimaging agents.In fact,uorescent SNP(FSNP)have been explored in...Among the several types of inorganic nanoparticles available,silica nanoparticles(SNP)have earned their relevance in biological applications namely,as bioimaging agents.In fact,uorescent SNP(FSNP)have been explored in this-eld as protective nanocarriers,overcoming some limitations presented by conventional organic dyes such as high photobleaching rates.A crucial aspect on the use of uorescent SNP relates to their surface properties,since it determines the extent of interaction between nanoparticles and biological systems,namely in terms of colloidal stability in water,cellular recognition and internalization,tracking,biodistribution and speci-city,among others.Therefore,it is imperative to understand the mechanisms underlying the interaction between biosystems and the SNP surfaces,making surface functionalization a relevant step in order to take full advantage of particle properties.The versatility of the surface chemistry on silica platforms,together with the intrinsic hydrophilicity and biocompatibility,make these systems suitable for bioimaging applications,such as those mentioned in this review.展开更多
基金the financial support of Conselho Nacional de Desenvolvimento Científico e Tecnológico and Coordenacao de Aperfeic oamento de Pessoal de Nível Superior (Brazilian Agencies)。
文摘A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.
文摘Background:Women with obesity have higher risk of adverse pregnancy outcomes,including preeclampsia(PE).Late-gestational hypertension,aberrant fetoplacental development,and fetal growth restriction(FGR),hallmarks of PE,are observed spontaneously in BPH/5 mice.Similar to obese preeclamptic women,BPH/5 mice have higher visceral white adipose tissue(WAT)and circulating leptin.We hypothesized that attenuation of maternal obesity and serum leptin in pregnant BPH/5 mice will improve fetoplacental development by decreasing hypoxia markers and leptin expression at the maternal-fetal interface.Methods:To test this hypothesis,BPH/5 mice were fed ad libitum(lib)and pair-fed(PF)to C57 ad lib controls beginning at embryonic day(e)0.5.Hypoxia-related genes,hypoxia inducible factor(Hif)1α,stem cell factor(Scf),heme oxygenase-1(Ho-1),leptin(Lep),and leptin receptor(LepR)were assessed in e7.5 implantation sites.Results:BPH/5 ad lib had 1.5 to 2-fold increase in Hif1α,Scf,and Ho-1 mRNA and a greater than 3-fold increase in leptin mRNA vs.C57 that was attenuated with PF.Exogenous leptin promoted Hif1αand Ho-1 mRNA expression in e7.5 decidua in vitro.While hypoxic conditions in vitro did not change decidual leptin mRNA.Furthermore,BPH/5 PF mice demonstrated improved fetal and placental outcomes later in gestation,with greater placental vascular area by e18.5 and attenuation of FGR.Conclusion:In conclusion,pair-feeding BPH/5 mice beginning at conception may improve placental vasculature formation via decreased leptin and hypoxia-associated markers in this model.Future investigations are needed to better determine the effect of hypoxia and leptin on pregnancy outcomes in obese pregnant women.
基金Fundacao de Amparo a Pesquisa do Estado de Minas Gerais project APQ-01083-11Conselho Nacional de Desenvolvimento Cientifico e Tecnologico grant 245914/2012-9+1 种基金Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior grant PNPD 1648694Pro-Reitoria de Pesquisa/UFMG IE 27/2010 for financial support
文摘Meloxicam(MLX) is an anti-inflammatory drug susceptible to variations and crystalline transitions. In compounding pharmacies, the complete crystallographic evaluation of the raw material is not a routine procedure. We performed a complete crystallographic characterization of aleatory raw MLX samples from compounding pharmacies. X-ray diffraction indicated the presence of two crystalline forms in one sample. DSC experiments suggested that crystallization, or a crystal transition, occurred differently between samples. The FTIR and ~1H NMR spectra showed characteristic assignments.^(13)C solid-state NMR spectroscopy indicated the presence of more than one phase in a sample from pharmacy B. The Hirshfeld surface analysis, with electrostatic potential projection, allowed complete assignment of the UV spectra in ethanol solution. The polymorph I of meloxicam was more active than polymorph III in an experimental model of acute inflammation in mice. Our results highlighted the need for complete crystallographic characterization and the separation of freely used raw materials in compounding pharmacies,as a routine procedure, to ensure the desired dose/effect.
基金supported CNPq,CAPES and FAPESP in Brazilthe project supported by ELETROBRAS/ELETRONORTE,ELETROBRAS/CHESF and ENTE as part of ANEEL(Brazilian Electrical Energy Regula-tory Agency)strategic project 2008(proc.4500072477).
文摘In the present paper the main results of the pre-operational studies related to the energization maneuver of a Half-Wavelength Transmission Line (AC-Link), are presented. The simulations were performed in PSCAD with actual Brazilian system data. Specifically the following studies were performed: electromagnetic transient studies of energization maneuver considering no fault and the occurrence of fault along the trunk;dynamic analysis of generator units that will energize the AC-Link;TRV on the circuit-breaker that will energize the trunk. The main conclusion is that the AC-Link energization experiment can be implemented without jeopardizing or causing time-life reduction of the equipment involved in the experiment, which comprises the generator unit that will energize the trunk, the step-up transformer, the arresters that will be kept during the experiments, as well as the circuit-breaker that will energize and then trip the AC-Link.
基金FCT for her Ph.D grant(SFRH/BD/88334/2012).Thanks are due to Aveiro University and to FCT/MEC for the-nancial support to QOPNA(FCT UID/QUI/00062/2013),CICECO-Aveiro Institute of Materials(FCT UID/CTM/50011/2013),CESAM(FCT UID/MAR/LA0017/2013)and CQE(FCT UID/QUI/0100/2013)research units,through national funds and where applicable co-nanced by the FEDER,within the PT2020 Partnership Agreement.
文摘Among the several types of inorganic nanoparticles available,silica nanoparticles(SNP)have earned their relevance in biological applications namely,as bioimaging agents.In fact,uorescent SNP(FSNP)have been explored in this-eld as protective nanocarriers,overcoming some limitations presented by conventional organic dyes such as high photobleaching rates.A crucial aspect on the use of uorescent SNP relates to their surface properties,since it determines the extent of interaction between nanoparticles and biological systems,namely in terms of colloidal stability in water,cellular recognition and internalization,tracking,biodistribution and speci-city,among others.Therefore,it is imperative to understand the mechanisms underlying the interaction between biosystems and the SNP surfaces,making surface functionalization a relevant step in order to take full advantage of particle properties.The versatility of the surface chemistry on silica platforms,together with the intrinsic hydrophilicity and biocompatibility,make these systems suitable for bioimaging applications,such as those mentioned in this review.
