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An Efficient Real Space Method for Orbital-Free Density-Functional Theory

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Communications in Computational Physics 2007年第2期2卷 334-357页

作者： Carlos J.garcıa-Cervera Department of Mathematics University of CaliforniaSanta BarbaraCA 93106USA.

We consider the Thomas-Fermi-von Weizsacker energy functional,with the Wang-Teter correction,and present an efficient real space method for Orbital-Free Density Functional *** is proved that the energy minimizer satisfies a second order quasilinear elliptic equation,even at the points where the electron density *** information is used to construct an efficient energy minimization method for the resulting constrained problem,based on the truncated Newton method for unconstrained *** Wang-Teter kernel is analyzed,and its behavior in real space at short and far distances is determined.A second order accurate discretization of the energy is obtained using finite *** efficiency and accuracy of the method is illustrated with numerical simulations in an Aluminium FCC lattice.

关键词： Density functional theory truncated Newton method constrained optimization.

Kinematics ofmandibular advancement devices(MADs):Why do some MADs move the lower jaw backward duringmouth opening?

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Bio-Design and Manufacturing 2024年第5期7卷 637-650页

作者： Juan A.Cabrera Alex Bataller Sergio Postigo Marcos garcía Mechanical Engineering Department University of Malaga29071 MalagaSpain

Mandibular advancement devices(MADs)are widely used treatments for obstructive sleep *** function by advancing the lower jaw to open the upper *** increase patient comfort,most patients allow the mouth to be ***,not all systems maintain the lower jaw in a forward position during mouth opening,which results in the production of a retrusion that favors the collapse of the upper ***,the kinematic behavior of the mechanism formed by the mandible-device assembly depends on jaw *** means that,during mouth opening,some devices cause lower jaw protrusion in some patients,but cause its retraction in *** this study,we report the behavior of well-known devices currently on *** do so,we developed a kinematic model of the lower jawdevice *** validated for all devices analyzed using a high-resolution camera *** results show that some of the devices analyzed here did not produce the correct behavior during patient mouth opening.

关键词： Mandibular advancement devices Lower jaw kinematics Sleep apnea

Robust identification of regulatory variants(eQTLs)using a differential expression framework developed for RNA‑sequencing

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Journal of Animal Science and Biotechnology 2023年第5期14卷 1869-1879页

作者： Mackenzie A.Marrella fernando H.Biase School of Animal Sciences Virginia Polytechnic Institute and State UniversityBlacksburgVAUSA

Background A gap currently exists between genetic variants and the underlying cell and tissue biology of a trait,and expression quantitative trait loci(eQTL)studies provide important information to help close that ***,two concerns that arise with eQTL analyses using RNA-sequencing data are normalization of data across samples and the data not following a normal *** pipelines have been suggested to address *** instance,the most recent analysis of the human and farm Genotype-Tissue Expression(GTEx)project proposes using trimmed means of M-values(TMM)to normalize the data followed by an inverse normal *** In this study,we reasoned that eQTL analysis could be carried out using the same framework used for dif-ferential gene expression(DGE),which uses a negative binomial model,a statistical test feasible for count *** the GTEx framework,we identified 35 significant eQTLs(P<5×10^(–8))following the ANOVA model and 39 significant eQTLs(P<5×10^(–8))following the additive *** a differential gene expression framework,we identified 930 and six significant eQTLs(P<5×10^(–8))following an analytical framework equivalent to the ANOVA and additive model,*** we compared the two approaches,there was no overlap of significant eQTLs between the two *** we defined specific contrasts,we identified trans eQTLs that more closely resembled what we expect from genetic variants showing complete dominance between ***,these were not identified by the GTEx *** Our results show that transforming RNA-sequencing data to fit a normal distribution prior to eQTL analysis is not required when the DGE framework is *** proposed approach detected biologically relevant variants that otherwise would not have been identified due to data transformation to fit a normal distribution.

关键词： Differential gene expression eQTL analysis Gene expression RNA-sequencing Single nucleotide polymorphism

Pannexin 1-based channels activity as a novel regulator of multiple sclerosis progression

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Neural Regeneration Research 2020年第1期15卷 65-66页

作者： fernando C.Ortiz Carlos Puebla Mechanisms on Myelin Formation and Repair Laboratory Instituto de Ciencias BiomedicasFacultad de Ciencias de la SaludUniversidad Autonoma de ChileSantiagoChile Cellular Physiology Laboratory Instituto de Ciencias BiomedicasFacultad de Ciencias de la SaludUniversidad Autonoma de ChileSantiagoChile

Multiple sclerosis(MS):MS is a neurodegenerative disease affecting around 2.5 million people worldwide,representing the second cause of disabilities in the young adult *** is a demyelinating pathology which originates in the autoimmune attack of T and B lymphocytes against *** lack of myelin leads,in turn,to axonal degeneration,neuronal death and the consequent neurological disabilities(Franklin and Ffrench-Constant,2017).A main hallmark of MS is a preserved local neuroinflammatory *** is now acknowledged that this persistent inflammatory scenario is a central and common condition in almost all neurodegenerative pathologies(as in Parkinson’s and Alzheimer’s diseases,among others)controlling and modulating the regulatory responses of the system to the triggering *** the case of MS,this original insult corresponds to the loss of myelin(Chitnis and Weiner,2017;Franklin and Ffrench-Constant,2017).

关键词： Franklin representing degeneration

Green ionic metal-organic frameworks as nanocatalysts for CO_(2)fixation

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Nano Research 2025年第1期18卷 260-269页

作者： Nuria Martín Miguel Maireles-Porcar Julián Sánchez Velandia Belén Altava Francisco G.Cirujano Eduardo garcía-Verdugo Departamento de Química Inorgánica y Orgánica Universidad Jaume IAv.Sos Baynats/nCastellóde la PlanaCastellón 12071Spain

Co,Ni,and Zn iso-reticular coordination polymers of 2,5-dihydroxyterphthalic acid(H_(2)dot)can be rapidly obtained under room temperature and aqueous conditions using either sodium or ammonium hydroxide as the bases to deprotonate the *** use of metal bromides and tetrabutylammonium hydroxide(TBAOH)as the base allows the green synthesis of ionic metal-organic frameworks(MOFs),characterized by X-ray diffraction(XRD),Fourier transform infrared(FTIR),scanning electron microscopy(SEM),thermo gravimetric analysis(TGA),H-nuclear magnetic resonance(NMR),elemental analysis,and X-ray photoelectron spectroscopy(XPS),and employed in the pressure,solvent,and additive-free CO_(2)fixation to epoxides by its cycloaddition to epichlorohydrin,exhibiting a cooperative behavior between the MOF and the ionic liquid formed within the framework,achieving TONs of the confined tetrabutylammonium bromide(TBABr)up to 700.

关键词： metal-organic frameworks(MOFs) ionic liquids heterogeneous catalysis CO_(2)conversion

Chemical oxygen demand reduction in coffee wastewater through chemical flocculation and advanced oxidation processes

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Journal of Environmental Sciences 2007年第3期19卷 300-305页

作者： ZAYAS Pérez Teresa GEISSLER Gunther HERNANDEZ fernando Postgrade in Environmental Sciences Center of ChemistryInstitute of Science.Meriterious University Autonomous of Puebla.P.O.Box 1613C.P.72000PueblaMexico.

The removal of the natural organic matter present in coffee processing wastewater through chemical coagulation-flocculation and advanced oxidation processes （AOP） had been studied. The effectiveness of the removal of natural organic matter using commercial flocculants and UV/H202, UV/O3 and UV/H2O2/O3 processes was determined under acidic conditions. For each of these processes, different operational conditions were explored to optimize the treatment efficiency of the coffee wastewater. Coffee wastewater is characterized by a high chemical oxygen demand （COD） and low total suspended solids. The outcomes of coffee wastewater treatment using coagulation-flocculation and photodegradation processes were assessed in terms of reduction of COD, color, and turbidity. It was found that a reduction in COD of 67% could be realized when the coffee wastewater was treated by chemical coagulation-flocculation with lime and coagulant T-1. When coffee wastewater was treated by coagulation-flocculation in combination with UV/H2O2, a COD reduction of 86% was achieved, although only after prolonged UV irradiation. Of the three advanced oxidation processes considered, UV/H2O2, UV/O3 and UV/H2O2/O3, we found that the treatment with UV/H2O2/O3 was the most effective, with an efficiency of color, turbidity and further COD removal of 87%, when applied to the flocculated coffee wastewater.

关键词： advanced oxidation processes coagulation-flocculation: coffee wastewater chemical oxygen demand (COD)

Vegetation recovery after fire in mountain grasslands of Argentina

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Journal of Mountain Science 2020年第2期17卷 373-383页

作者： Alejandro LOYDI Flavia AFUNK Andrés garcíA Renewable Natural Resources Center of the Semi-Arid Zone(CERZOS)–CONICET-UNS Bahia BiancaArgentina Department of Biology Biochemistry and PharmacySouth National UniversityBahfa BiancaArgentina Argentine Institute of Oceanography(IADO) CONICET-UNSBahia BlancaArgentina

Fire is a natural disturbance occurring every few years in many grasslands ecosystems. However, since European colonization, fire has been highly reduced or even suppressed in Argentinean grasslands, fostering ignitable material accumulation. This has led to occasional catastrophic controldemanding fire events, extended for larger areas. The aims of this work are to study vegetation recovery and change after a non-natural fire event in mountain grasslands. The study area is located in the Ventania mountain system, mid-eastern Argentina. We studied vegetation recovery after fire(January 2014) in two different communities: grass-steppes(grasslands) and shrub-steppes(open low shrublands). We measured vegetation cover, species richness and bare ground percentage in burned and unburned areas 1, 4, 8, 11 and 23 months after fire. Vegetation surveys were also performed at the end of the growing season(December) 11 and 23 months after fire. Data were analyzed using regression analysis, ANOVA and multivariate analysis(NMS, PERMANOVA). Both communities increased their vegetation cover at the same rate, without differences between burned and unburned areas after two years. Species richness was higher in shrublands and their recovery was alsofaster than in grasslands. Considering functional composition, besides transient changes during the first year after fire, there were no differences in abundance of different functional vegetation groups two years after fire. At the same time, shrublands showed no differences in species composition, while grasslands had a different species composition in burned and unburned plots. Also, burned grassland showed a higher species richness than unburned grassland. Data shown mountain vegetation in Pampas grassland is adapted to fire, recovering cover and richness rapidly after fire and thus reducing soil erosion risks. Vegetation in mountain Pampas seems to be well adapted to fire, but in grasslands species composition has changed due to fire.

关键词： Amelichloa caudata Forbs Grass Natural grassland Nassella trichotoma Piedmont valleys Shrubs Sierra de la Ventana Vegetation functional groups

Invasive strategy in elderly patients with acute coronary syndrome in 2018: close to the truth?

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Journal of Geriatric Cardiology 2019年第2期16卷 114-120页

作者： Sergio garcía-Blas Clara Bonanad Juan Sanchis Servei de Cardiologia Hospital Clínic Universitari de València INCLIVA Universitat de ValènciaCIBERCV

Elderly population constitutes an increasingly larger proportion of patients admitted for acute coronary syndromes(ACS).The optimal management of ACS in these patients is still a challenge due to their clinical peculiarities and the paucity of specific data,and they have been traditionally managed more conservatively mainly based on subjective *** ST^segment elevation acute myocardial infarction urgent reperfusion is the standard of care and there is no upper age *** non-ST segment elevation acute myocardial infarction evidence is controversial,incomplete and mainly focused on chronological *** a strict conservative strategy should be avoided,routine invasive strategy may reduce the occurrence of myocardial infarction and need for revascularization at follow-up with no established benefit in terms of *** characteristics associated with aging,such as comorbidities and frailty,further discriminate patient's risk beyond *** is scarce,but it suggests that these features may modulate the benefit of invasive strategy in this *** trials should clarify the optimal management of ACS based on these parameters.

关键词： Acute coronary syndromes Comorbidity Frailty Percutaneous coronary intervention The elderly

Further the liquid biopsy:Gathering pieces of the puzzle of genometastasis theory

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World Journal of Clinical Oncology 2017年第5期8卷 378-388页

作者： Ana garcía-Casas Dolores C garcía-Olmo Damián garcía-Olmo Universidad Complutense de Madrid Centre de Recerca Experimental Biomèdica Aplicada(CREBA) IRBLLEIDA Department of Surgery Universidad Autónoma de MadridInstituto de Investigación SanitariaFundación Jiménez Díaz

Metastasis is the major cause of mortality in cancer disease and still constitutes one of the most controversial mechanism,not yet fully *** is almost beyond doubt is that circulatory system is crucial for cancer *** this system,much attention has been recently paid to liquid *** technique is aimed to detect circulating tumor cells (CTCs) and circulating nucleic acids so it can be used as a tool for diagnostic,prognostic and follow-up of *** CTCs tend to be scarce in serum and plasma from cancer patient,abundant circulating nucleic acids can be detected in the same *** fact,together with the genetic origin of cancer,stands out the relevance of circulating nucleic acids and shed light into the role of nucleic acids as drivers of metastasis,a recently discovered phenomenon called *** innovative theory supports the transfer of oncogenes from cancer cells to normal and susceptible cells located in distant target organs through circulatory *** is more,many biological processes haven been described to deliver and secrete circulating nucleic acids into the circulation which can allow such horizontal transfer of *** this review,we focus not only on these mechanisms but also we demonstrate its putative role in cancer propagation and give insights about possible therapeutic strategies based on this *** objective is to demonstrate how findings about cell-to-cell communications and previous results can agree with this unprecedented theory.

关键词： Genometastasis Cancer metastasis Circulating Nucleic acids:Circulating tumor cells Liquid biopsy Exosomes Virtosomes