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sticky-MARTInI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization

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npj Computational Materials 2022年第1期8卷 467-479页

作者： AndréP.Carvalho sérgio M.santos Germán Pérez-sánchez JoséD.Gouveia JoséR.B.Gomes miguel Jorge CICECO-Aveiro Institute of Materials Department of ChemistryUniversity of AveiroCampus Universitário de Santiago3810-193AveiroPortugal Department of Chemical and Process Engineering University of Strathclyde75 Montrose StreetGlasgowG11XJUK

We report a molecular modeling paradigm to describe silica polymerization reactions in aqueous solutions at conditions that are representative of realistic experimental processes like biosilicification or porous silica synthesis–*** close to ambient temperatures and over a wide range of *** key point is to describe the si-O-si chemical bond formation and breakage processes through a continuous potential with a balance between attractive and repulsive interactions between suitably placed virtual sites and sticky *** simplicity of the model,its applicability in standard parallelized molecular dynamics codes,and its compatibility with the widely used MARTInI coarse-grained force-field allows for the study of systems containing millions of atoms over microsecond time *** model is calibrated to match experimental results for the temporal evolution of silica polymerization in aqueous solution close to the isoelectric point,and can describe silica polymerization and self-assembly processes during encapsulation of a surfactant micelle.

关键词： silica polymerization dynamics

Prevalence of meeting 24-Hour Movement Guidelines from pre-school to adolescence: A systematic review and meta-analysis including 387,437 participants and 23 countries

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Journal of sport and Health science 2022年第4期11卷 427-437页

作者： miguel Angel Tapia-serrano Javier sevil-serrano Pedro Antonio sanchez-miguel Jose Francisco Lopez-Gil Mark sTremblay Antonio garcıa-Hermoso Department of Didactics of Musical Plastic and Body ExpressionFaculty of Teaching TrainingUniversity of ExtremaduraAvenida de la UniversidadS/NCaceres 10071Spain Department of Physical Activity and sport Faculty of Sport ScienceUniversity of Murcia(UM)San Javier 30720Spain Healthy Active Living and Obesity Research Group Children’s Hospital of Eastern Ontario(CHEO)Research InstituteOttawaON K1H 8L1Canada navarrabiomed Public University of Navarra(UPNA)Health Research Institute of Navarra(IdiSNA)Navarra Hospital Complex(CHN)Pamplona 310008Spaia

Background:Meeting the 24-Hour Movement Guidelines(physical activity,screen time,and sleep duration) has been associated with positive health ***,there are no previous meta-analyses that have examined the overall adherence to the 24-Hour Movement Guidelines from pre-school to adolescence across the ***,the main purpose of this systematic review and meta-analysis was to examine the overall(non)adherence to the 24-Hour Movement Guidelines among preschoolers,children,and adolescents ***:Four electronic databases(MEDLInE,scopus,Web of science,and Cochrane Database of systematic Reviews) were searched for quantitative studies published in spanish and English between January 2016 and May *** that were conducted with apparently healthy participants and reported the overall(non)adherence to the 24-Hour Movement Guidelines in preschoolers and/or children and/or adolescents were ***:sixty-three studies comprising 387,437 individuals(51% girls) aged 3-18 years from 23 countries were ***,7.12%(95%confidence interval(95%CI):6.45%-7.78%) of youth met all three 24-Hour Movement Guidelines,and 19.21%(95%CI:16.73%-21.69%)met none of the 3 *** sex,adherence to all recommendations was significantly lower in girls(3.75%,95%CI:3.23%-4.27%) than in boys(6.89%,95%CI:5.89%-7.89%)(p no sex differences regarding adherence to any of the 3 individual recommendations(girls,15.66%,95%CI:8.40%-22.92%;boys,12.95%,95%CI:6.57%-19.33%).In terms of age group,adherence to the 3 recommendations was 11.26%(95%CI:8.68%-13.84%),10.31%(95%CI:7.49%-13.12%),and 2.68%(95%CI:1.78%-3.58%) in preschoolers,children,and adolescents,***,8.81%(95%CI:5.97%-11.64%) of preschoolers,15.57%(95%CI:11.60%-19.54%) of children,and 28.59%(95%CI:22.42%-34.75%) of adolescents did not meet any of the *** America was the region with the lowest adherence(all:2.93%;none:3

关键词： Exercise Lifestyle Movement behaviors sedentary behaviors Youth

Cancer stem cell impact on clinical oncology

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World Journal of stem Cells 2018年第12期10卷 183-195页

作者： Mariel E Toledo-Guzmán Gabriele D Bigoni-Ordonez miguel Ibanez Hernandez Elizabeth Ortiz-sánchez subdirección de Investigación Básica Instituto Nacional de CancerologíaMexico City 14080Mexico Departamento de Bioquímica Laboratorio de Terapia GénicaEscuela Nacional de Ciencias BiológicasPosgrado de Biomedicina y Biotecnología MolecularInstituto Politécnico NacionalMexico City 11340Mexico

Cancer is a widespread worldwide chronic disease. In most cases, the high mortality rate from cancer correlates with a lack of clear symptoms, which results in late diagnosis for patients, and consequently, advanced tumor disease with poor probabilities for cure, since many patients will show chemo-and radio-resistance. several mechanisms have been studied to explain chemo-and radio-resistance to anti-tumor therapies, including cell signaling pathways, anti-apoptotic mechanisms, stemness, metabolism, and cellular phenotypes. Interestingly, the presence of cancer stem cells(CsCs), which are a subset of cells within the tumors, has been related to therapy resistance. In this review, we focus on evaluating the presence of CsCs in different tumors such as breast cancer, gastric cancer, lung cancer, and hematological neoplasias, highlighting studies where CsCs were identified in patient samples. It is evident that there has been a great drive to identify the cell surface phenotypes of CsCs so that they can be used as a tool for anti-tumor therapy treatment design. We also review the potential effect of nanoparticles, drugs, natural compounds, aldehyde dehydrogenase inhibitors, cell signaling inhibitors, and antibodies to treat CsCs from specific tumors. Taken together, we present an overview of the role of CsCs in tumorigenesis and how research is advancing to target these highly tumorigenic cells to improve oncology patient outcomes.

关键词： Cancer Targeted therapy Clinical outcome Drug resistance Cancer stem cells

Global assessment of terrestrial productivity in response to water stress

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science Bulletin 2024年第15期69卷 2352-2356页

作者： Qi Liu Huadong Guo Jiahua Zhang shijie Li Ji Li Fengmei Yao miguel D.Mahecha Jian Peng school of Computer Engineering Jiangsu University of TechnologyChangzhou 213001China College of Earth and Planetary sciences University of Chinese Academy of SciencesBeijing 101408China Department of Remote sensing Helmholtz Centre for Environmental ResearchUFZLeipzig 04318Germany Remote sensing Centre for Earth system Research Leipzig UniversityLeipzig 04103Germany Aerospace Information Research Institute Chinese Academy of SciencesBeijing 100094China Remote sensing and Digital Earth Center School of Computer Science and TechnologyQingdao UniversityQingdao 266071China Key Laboratory of Earth Observation of Hainan Province Hainan Aerospace Information Research InstituteChinese Academy of SciencesSanya 572000China school of Geographical sciences Nanjing University of Information Science and TechnologyNanjing 210044China Key Laboratory of Water Cycle and Related Land surface Processes Institute of Geographic Sciences and Natural Resources ResearchChinese Academy of SciencesBeijing 100101China German Centre for Integrative Biodiversity Research(iDiv) Halle-Jena-Leipzig 04103Germany

In recent decades, climate warming has led to an increase in atmospheric water demand, a potential reduction in soil moisture and a rise in the frequency and intensity of droughts. This has intensified the effects of water stress on plants, leading to more vegetated areas experiencing water stress [1,2]. soil moisture (sM)and vapor pressure deficit (VPD) are considered the two main factors that exert water stress on vegetation activity and terrestrial productivity, thereby affecting the global carbon cycle [3].

关键词： soil moisture terrestrial

nitrate regulates rhizobial and mycorrhizal symbiosis in common bean(Phaseolus vulgaris L.)

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Journal of Integrative Plant Biology 2014年第3期56卷 281-298页

作者： Kalpana nanjareddy Lourdes Blanco Manoj‐Kumar Arthikala Xochitl Alvarado Affantrange Federico sánchez miguel Lara Genómica Funcional de Eucariotes Centro de Ciencias Genómicas Universidad Nacional Autónoma de México UNAM Apartado Postal 510‐3Cuernavaca Morelos 62271 México Escuela nacional de Estudios superiores‐UnAM León Blvd.UNAM 2011 Predio El Saucillo y El PotreroComunidad de los Tepetates León Gto.C.P.37684 Mexico Departamento de Biología Molecular de Plantas Instituto de BiotecnologíaUniversidad Nacional Autónoma de México UNAM Apartado Postal 510‐3 Cuernavaca Morelos 62271 México

nitrogen-limited conditions are considered to be a prerequisite for legume-rhizobial symbiosis, but the effects of nitrate-rich conditions on symbiotic status remain poorly understood. We addressed this issue by examining rhizobial （Rhizobim tropici） and arbusclar mycorrhizal （Glomus intraradices） symbiosis in Phaseolus vulgaris L. cv. negro Jamapa under nitrate pre-incubation and continuous nitrate conditions. Our results indicate that nitrate pre-incubation, independent of the concentration, did not affect nodule development. However, the continuous supply of nitrate at high concentrations impaired nodule maturation and nodule numbers. Low nitrate conditions, in addition to positively regulating nodule number, biomass, and nitrogenase activity, also extended the span of nitrogen-fixing activity. By contrast, for arbuscular mycorrhizae, continuous 1o and 50mmol/L nitrate increased the percent root length colonization, concomitantly reduced arbuscule size, and enhanced ammonia transport without affecting phosphate transport. Therefore, in this manuscript, we have proposed the importance of nitrate as a positive regulator in promoting both rhizobial and mycorrhizal symbiosis in the common bean.

关键词： Arbuscule common bean mycorrhiza nitrate nodule Rhizobium

Effect of topical 0.05% cyclosporine A on corneal endothelium in patients with dry eye disease

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International Journal of Ophthalmology(English edition) 2013年第4期6卷 471-474页

作者： Consuelo Pérez-Rico Francisco Germain María Castro-Rebollo Agustín moreno-salgueiro miguel ngel Teus Department of Ophthalmology University Hospital Principe de AsturiasUniversity of Alcalá Department of Physiology School of MedicineUniversity of Alcalá

· AIM: To determine the effect of topical 0.05% cyclosporine A (CsA) on corneal endothelium in patients with dry eye disease. · METHODs: Observational, prospective, case series study. Fifty-five eyes of 29 consecutive patients (9 males and 20 females; median age: 66.8 years, interquartile range: 61 -73.2 years) with moderate -severe dry eye disease were evaluated. All patients were treated with topical 0.05% CsA ophthalmic emulsion twice a day in addition to lubricant eyedrops 5 times a day. The follow- up period was 12 months. Before treatment and at 3 and 12 months post -treatment central corneal specular microscopy was performed. The endothelial cell density (ECD), coefficient of variation of cell size (CoV), and percentage of hexagonal cells (Hex %) were analyzed. ·REsULTs: The median ECDs pre-treatment and at 3 and 12 months post-treatment were 2 352.5/mm 2 (inter- quartile range, 2 178 -2548.5), 2 364/mm 2 (interquartile range, 2 174.25 -2 657.5), and 2 366 cells/mm 2 (inter - quartile range, 2 174.75-2 539.75), respectively (P=0.927, one way AnOVA). The median CoVs pre-treatment and at 3 and 12 months post -treatment were 34.5 (interquartile range, 30 -37), 35 (interquartile range, 30 -38), and 34 (interquartile range, 30.75-38.25), respectively (P=0.7193, one way AnOVA). The median Hex % values pre - treatment and at 3 and 12 months post -treatment were 53 (interquartile range, 47 -58), 54 (interquartile range, 45.75 -59), and 50.5 (interquartile range, 45.75 -58), respectively (P=0.824, one way AnOVA). · COnCLUsIOn: Treatment of patients with dry eye disease for 12 months with topical 0.05% CsA does not seem to cause substantial changes on corneal endothelium.

关键词： corneal endothelium corneal toxicity topical 0.05% cyclosporine A dry eye disease specular microscopy

software Project Effort Estimation Based on Multiple Parametric Models Generated Through Data Clustering

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Journal of Computer science & Technology 2007年第3期22卷 371-378页

作者： Juan J.Cuadrado Gallego Daniel Rodríguez miguel Angel sicilia miguel Garre Rubio Angel garcía Crespo Department of Computer science The University of Alcalá AlcaláSpain Department of Computer science Carlos Ⅲ University.Madrid Spain

Parametric software effort estimation models usually consists of only a single mathematical relationship. With the advent of software repositories containing data from heterogeneous projects, these types of models suffer from poor adjustment and predictive accuracy. One possible way to alleviate this problem is the use of a set of mathematical equations obtained through dividing of the historical project datasets according to different parameters into subdatasets called partitions. In turn, partitions are divided into clusters that serve as a tool for more accurate models. In this paper, we describe the process, tool and results of such approach through a case study using a publicly available repository, IsBsG. Results suggest the adequacy of the technique as an extension of existing single-expression models without making the estimation process much more complex that uses a single estimation model. A tool to support the process is also presented. Keywords software engineering, software measurement, effort estimation, clustering

关键词： software engineering software measurement effort estimation clustering

Avian-power line interactions in the Gobi Desert of Mongolia:are mitigation actions effective?

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Avian Research 2021年第3期12卷 382-390页

作者： Adrian Orihuela-Torres Juan MPérez-garcía Zebensui morales-Reyes Lara naves-Alegre JoséAsánchez-Zapata Esther sebastián-González Área de Ecología Departamento de Biología AplicadaUniversidad Miguel Hernández de ElcheAvda.Universidad s/n03202 ElcheAlicanteSpain Departamento de Ecología Universidad de AlicanteCtra.San Vicente del Raspeig s/n03690 San Vicente del RaspeigAlicanteSpain

Background:Electrocution and collisions on power lines are among the leading causes of non-natural mortality for *** lines are exponentially increasing,particularly in developing countries,but mitigation strategies to prevent bird mortality are *** combines a recently increased power line network,an abundant raptor population,a dangerous crossarm configuration and a habitat with no natural perches,producing many bird-power line *** aim is to assess the bird mortality caused by power lines in the Gobi Desert of Mongolia,to determine the factors increasing the risk of bird electrocution,and to evaluate the effectiveness of used retrofitting ***:In July 2019 we covered 132.9 km of 15 kV power lines checking 1092 *** also conducted bird tran-sects to record raptor and corvid richness and abundance,to assess species vulnerability to ***:We recorded 76 electrocuted birds of 7 *** rate was 6.96 birds/100 *** most affected species were Common Raven(Corvus corax)and Upland Buzzard(Buteo hemilasius),highlighting the electro-cution of 5 endangered saker Falcons(Falco cherrug).By contrast,we only recorded 8 individuals of 5 species collid-ing with wires,the most affected being Pallas’s sandgrouse(syrrhaptes paradoxus).About 76.1%of sampled poles had some mitigation *** these,96.6%were brush perch deflectors and 3.4%rotating-mirrors perch *** found differences in electrocution rates among crossarm configurations,with the strain insulator with one jumper being the most ***,we found no correlation between bird abundance and electrocution rates,suggesting that some species are more sensitive to *** no differences in total bird electrocu-tion rates were detected between poles with and without perch deterrents,when bird size is considered,deterrents reduced the mortality rate of small birds,while they were ineffective for medium-sized

关键词： Collision Crossarm configuration Electrocution Electric infrastructures Perch deterrent Power line network Raptor

Evaluation of Mandibular Deprogramming Using TEns (Transcutaneous Electrical nerve stimulation) in Patients at the specialty Clinic of the Juarez Autonomous University of Tabasco from 2022 to 2024

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Journal of Biosciences and Medicines 2024年第7期12卷 245-251页

作者： Christian C. Aguilar-Caamal Landy V. Limonchi-Palacio Crystell G. Guzmán-Priego Jeannette Ramírez-Mendoza José M. Lehmann-Mendoza miguel A. López-Alvarado Xavier E. moreno-Enriquez Jorda A. Albarrán-Melzer Academic Division of Health sciences Juarez Autonomous University of Tabasco Villahermosa Tabasco Mxico Cardiometabolism Laboratory Academic Division of Health Sciences Juarez Autonomous University of Tabasco Villahermosa Tabasco Mxico

Temporomandibular disorders (TMD) negatively affect quality of life, causing pain and restricted jaw movements. This study evaluates the effectiveness of Transcutaneous Electrical nerve stimulation (TEns) on TMD patients before orthodontic treatment at the Juarez Autonomous University of Tabasco. A quantitative, quasi-experimental study was conducted with 30 patients who met the inclusion criteria: aged 18 to 65 years, with TMJ pain symptoms, diagnosed with temporomandibular disorders using the Helkimo index, and who had provided informed consent for the study. The range of mandibular movement and the Visual Analog scale (VAs) were measured to record values before therapy. The electrodes of the TEns therapy were positioned on both sides of the jaw in the preauricular area and the masseter muscle, the therapy was administered for 40 minutes, utilizing a frequency of 2 - 4 Hz and a pulse duration of 300 microseconds. Following this, the range of mandibular movement and the VAs were reassessed to evaluate the outcomes., significantly improved maximum mouth opening (37.7 ± 6.4 mm to 44.6 ± 5.88 mm), right laterality (3.86 ± 1.57 mm to 5.43 ± 1.21 mm), left laterality (3.13 ± 1.63 mm to 4.53 ± 1.61 mm), protrusion (4.01 ± 1.7 mm to 5.36 ± 1.32 mm), and pain perception (4.56 ± 2.045 to 2.03 ± 1.5) (P ns therapy enhances mandibular movement and reduces pain, making it a well-tolerated, non-invasive complementary treatment for TMD.

关键词： TEns Opening Deprogramming Electrostimulation TMJ (Temporomandibular Joint)