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Thermodynamic Dual Descriptor

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物理化学学报 2018年第6期34卷 683-691页

作者： FRANCO-pérez Marco GáZQUEZ josé L. AYERS paul W. VELA Alberto Departamento de Quimica Universidad Aut6noma Metropolitana-Iztapalapa Av. San Rafael Atlixco 186 Ciudad de Mexico 09340 Mexico. Department of Chemistry McMaster University Hamilton Ontario L8S 4M1 Canada. Departamento de Quimica Centro

A new definition of the dual descriptor,namely,thethermodynamic dual descriptor,is developed within the grand canonicalpotential *** new definition is formulated to describe the same △f_r(r)=β/2C[f^+(r)-f^-(r)](C>0) physical phenomenon as the original definition proposed by Morell,Grand,and Toro-Labbé(***.A2005,109,205),which is characterized by a second-order response of the electron density towards an electron *** formulate the new definition,we performed two successive partial derivatives of the average electron density,one with respect to the average number of electrons,and the other with respect to the chemical potential of the electron *** the derivative is expressed in terms of the three-state ensemble model,in the regime of low temperatures up to temperatures of chemical interest,one finds that the thermodynamic dual descriptor can be expressed as?f_T(r)=(β/2)C[f^+(r)-f^-(r)],whereβ=1/k_BT,Cis a global quantity that depends on the temperature and global electronic properties of the molecule(the first ionization potential and the electron affinity),C=1 for systems with zero fractional charge,and C=C_ω>0(albeit very close to zero)for systems with nonzero fractional charge,,and f^+(r)and f^-(r)are the nucleophilic and electrophilic Fukui functions,*** quantity within the square brackets is the original definition of the dual *** the local terms(the ones containing regioselectivity information)are equal to those of the dual descriptor,?f_T(r)has the same regioselectivity information,multiplied by the global quantity(β/2)*** implies that the regioselectivity information contained in the original dual descriptor is preserved at all temperatures different from zero,and for any value of C>*** of the most important features of this new definition is that it avoidsthe undesired Dirac delta behavior observed when the second order partial derivative of the average density is taken with respect to the average

关键词： Dual descriptor Chemical stability Finite temperature chemical reactivity theory Fractional average number of electrons Amphiphilicity

Federated Network Intelligence Orchestration for Scalable and Automated FL-Based Anomaly Detection in B5G Networks

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Computers, Materials & Continua 2024年第7期80卷 163-193页

作者： pablo Fernández Saura josé M.Bernabé Murcia Emilio García de la Calera Molina Alejandro Molina Zarca Jorge Bernal Bernabé Antonio F.Skarmeta Gómez Department of Information and Communications Engineering University of MurciaMurcia30100Spain University Center of Defense Spanish Air Force AcademySan Javier30720Spain

The management of network intelligence in Beyond 5G(B5G)networks encompasses the complex challenges of scalability,dynamicity,interoperability,privacy,and *** are essential steps towards achieving the realization of truly ubiquitous Artificial Intelligence(AI)-based analytics,empowering seamless integration across the entire Continuum(Edge,Fog,Core,Cloud).This paper introduces a Federated Network Intelligence Orchestration approach aimed at scalable and automated Federated Learning(FL)-based anomaly detection in *** leveraging a horizontal Federated learning approach based on the FedAvg aggregation algorithm,which employs a deep autoencoder model trained on non-anomalous traffic samples to recognize normal behavior,the systemorchestrates network intelligence to detect and prevent *** into a B5G Zero-touch Service Management(ZSM)aligned Security Framework,the proposal utilizes multi-domain and multi-tenant orchestration to automate and scale the deployment of FL-agents and AI-based anomaly detectors,enhancing reaction capabilities against *** proposed FL architecture can be dynamically deployed across the B5G Continuum,utilizing a hierarchy of Network Intelligence orchestrators for real-time anomaly and security threat *** includes FL enforcement operations for interoperability and extensibility,enabling dynamic deployment,configuration,and reconfiguration on *** validation of the proposed solution was conducted through dynamic orchestration,FL,and real-time anomaly detection processes using a practical test *** of key performance metrics,leveraging the 5G-NIDD dataset,demonstrates the system’s capability for automatic and near real-time handling of anomalies and attacks,including real-time network monitoring and countermeasure implementation for mitigation.

关键词： Federated learning 6G orchestration anomaly detection security policy

Engineering hyaluronic acid-based nanoassemblies for monoclonal antibody delivery-design,characterization,and biological insights

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Nano Research 2024年第10期17卷 9111-9125页

作者： Ana M.López-Estévez Y.Zhang María Medel Iker Arriaga Lucía Sanjurjo Cristian Huck-Iriart Nicola G.A.Abrescia María J.Vicent Defang Ouyang dolores Torres María josé Alonso Center for Research in Molecular Medicine and Chronic Diseases(CiMUS) University of Santiago de CompostelaSantiago de Compostela 15782Spain Department of pharmacology Pharmacy and Pharmaceutical TechnologySchool of PharmacyUniversity of Santiago de CompostelaSantiago de Compostela 15782Spain Health Research Institute of Santiago de Compostela(IDIS) Santiago de Compostela 15782Spain State Key Laboratory of Quality Research in Chinese Medicine Institute of Chinese Medical Sciences(ICMS)University of MacaoMacao 999078China polymer Therapeutics Laboratory and CIBERONC prince Felipe Research Centre Valencia E-46012Spain Structure and Cell Biology of Viruses Lab CIC bioGUNEBasque Research and Technology Alliance(BRTA)Derio 48160Spain ALBA Synchrotron Light Source Experiments DivisionCerdanyola del VallèsBarcelona 08290Spain IKERBASQUE Basque Foundation for ScienceBilbao 48009Spain

The current spotlight of cancer therapeutics is shifting towards personalized medicine with the widespread use of monoclonal antibodies(mAbs).Despite their increasing potential,mAbs have an intrinsic limitation related to their inability to cross cell membranes and reach intracellular *** offers promising solutions to overcome this limitation,however,formulation challenges *** challenges are the limited loading capacity(often insufficient to achieve clinical dosing),the complex formulation methods,and the insufficient characterization of mAb-loaded ***,we present a new nanocarrier consisting of hyaluronic acid-based nanoassemblies(HANAs)specifically designed to entrap mAbs with a high efficiency and an outstanding loading capacity(50%,w/w).HANAs composed by an mAb,modified HA and phosphatidylcholine(pC)resulted in sizes of~100 nm and neutral surface *** modeling identified the principal factors governing the high affinity of mAbs with the amphiphilic HA and *** composition and structural configuration were analyzed using the orthogonal techniques cryogenic transmission electron microscopy(cryo-TEM),asymmetrical flow field-flow fractionation(AF4),and small-angle X-ray scattering(SAXS).These techniques provided evidence of the formation of core-shell nanostructures comprising an aqueous core surrounded by a bilayer consisting of phospholipids and amphiphilic *** vitro experiments in cancer cell lines and macrophages confirmed HANAs’low toxicity and ability to transport mAbs to the intracellular *** reproducibility of this assembling process at industrial-scale batch sizes and the long-term stability was *** conclusion,these results underscore the suitability of HANAs technology to load and deliver biologicals,which holds promise for future clinical translation.

关键词： monoclonal antibody nanoparticles hyaluronic acid characterization particle size computational modeling

An Input–Output Ex Ante Regional Model to Assess the Short-Term Net Effects of the 16 April 2016 Earthquake in Ecuador

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International Journal of Disaster Risk Science 2021年第4期12卷 510-527页

作者： Jorge Salgado joséRamírez-Álvarez Diego Mancheno Faculty of Economics Pontificia Universidad Católica del Ecuador17012184QuitoPichinchaEcuador

The 16 April 2016 earthquake in Ecuador exposed the significant weaknesses concerning the methodological designs to compute—from an economic standpoint—the consequences of a natural hazard-related disaster for productive exchanges and the accumulation of capital in *** study addressed one of these challenges with an innovative ex ante model to measure the partial and net short-term effects of a natural hazard-related catastrophe from an interregional perspective,with the 16 April 2016 earthquake serving as a case *** general,the specified and estimated model follows the approach of the extended Miyazawa model,which endogenizes consumption demand in a standard input–output model with the subnational interrelations and resulting *** to the country’s limitations in its regional account records the input–output matrices for each province of Ecuador had to be estimated,which then allowed transactions carried out between any two sectors within or outside a given province to be identified by means of the RAS *** estimations provide evidence that the net short-term impact on the national accounts was not significant,and under some of the simulated scenarios,based on the official information with respect to earthquake management,the impact may even have had a positive effect on the growth of the national product during 2016.

关键词： Earthquake impact Ecuador Input–output RAS method Regional model

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 py 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)

Resilience to structural and molecular changes in excitatory synapses in the hippocampus contributes to cognitive function recovery in Tg2576 mice

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Neural Regeneration Research 2024年第9期19卷 2068-2074页

作者： Carolina Aguado Sara Badesso joséMartínez-Hernández Alejandro Martín-Belmonte Rocío Alfaro-Ruiz Miriam Fernández Ana Esther Moreno-Martínez Mar cuadrado-Tejedor Ana García-Osta Rafael Luján Synaptic Structure Laboratory Instituto de Investigación en Discapacidades Neurológicas(IDINE)Department of Medical SciencesFacultad de MedicinaUniversidad de Castilla-La ManchaCampus BiosanitarioAlbaceteSpain Gene Therapy for Neurological Disease program Center for Applied Medical Research(CIMA)University of NavarraInstituto de Investigación Sanitaria de Navarra(IdiSNA)PamplonaSpain pharmacology Unit Department of Pathology and Experimental TherapeuticsFaculty of Medicine and Health SciencesInstitute of NeurosciencesUniversity of BarcelonaBarcelonaSpain Neuropharmacology and pain Group Neuroscience ProgramInstitut d’InvestigacióBiomèdica de BellvitgeIDIBELLL’Hospitalet de LlobregatSpain Department of pathology Anatomy and PhysiologySchool of MedicineUniversity of NavarraPamplonaSpain UniversitéGrenoble Alpes Grenoble Institut des NeurosciencesGrenobleFrance

plaques of amyloid-β(Aβ)and neurofibrilla.y tangles are the main pathological characteristics of Alzheimer’s disease(AD).However,some older adult people with AD pathological hallmarks can retain cognitive *** the factors that lead to this cognitive resilience to AD offers promising prospects for identifying new therapeutic *** hypothesis focuses on the contribution of resilience to changes in excitatory synapses at the structural and molecular levels,which may underlie healthy cognitive performance in aged AD *** the Morris Water Maze test,we selected resilient(asymptomatic)and cognitively impaired aged Tg2576 *** the enzyme-linked immunosorbent assay showed similar levels of Aβ42 in both experimental groups,western blot analysis revealed differences in tau pathology in the pre-synaptic supernatant *** further investigate the density of synapses in the hippocampus of 16-18 month-old Tg2576 mice,we employed stereological and electron microscopic *** findings indicated a decrease in the density of excitatory synapses in the stratum radiatum of the hippocampal CA1 in cognitively impaired Tg2576 mice compared with age-matched resilient Tg2576 and non-transgenic ***,through quantitative immunoelectron microscopy in the hippocampus of impaired and resilient Tg2576 transgenic AD mice,we uncovered differences in the subcellular localization of glutamate ***,the density of GluA1,GluA2/3,and mGlu5 in spines and dendritic shafts of CA1 pyramidal cells in impaired Tg2576 mice was significantly reduced compared with age-matched resilient Tg2576 and non-transgenic ***,the density of GluA2/3 in resilient Tg2576 mice was significantly increased in spines but not in dendritic shafts compared with impaired Tg2576 and non-transgenic *** subcellular findings strongly support the hypothesis that dendritic spine plasticity and synaptic machinery in the hippocampus play cr

关键词： aging Alzheimer´s disease cognitive hippocampus immunoelectron microscopy resilience synapse

Benchmarks for pirá2.0,a Reading Comprehension Dataset about the Ocean,the Brazilian Coast,and Climate Change

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Data Intelligence 2024年第1期6卷 29-63页

作者： paulo pirozelli Marcos M.josé Igor Silveira Flávio Nakasato Sarajane M.peres Anarosa A.F.Brandão Anna H.R.Costa Fabio G.Cozman Universidade de São paulo Ringgold Standard Institution-Instituto de Estudos Avançados Av.370 São Paulo 05508-900Brazil Universidade de São paulo Ringgold Standard Institution-Instituto de Matemática e Estatística Av.370 São Paulo 05508-900Brazil Universidade de São paulo Rua Cayowaá876 apto 141SÃO PAULO 05018-001Brazil Universidade de São paulo Ringgold Standard Institution Escola Politécnica Av.370São Paulo 05508-900Brazil.

piráis a reading comprehension dataset focused on the ocean,the Brazilian coast,and climate change,built from a collection of scientific abstracts and reports on these *** dataset represents a versatile language resource,particularly useful for testing the ability of current machine learning models to acquire expert scientific *** its potential,a detailed set of baselines has not yet been developed for pirá.By creating these baselines,researchers can more easily utilize piráas a resource for testing machine learning models across a wide range of question answering *** this paper,we define six benchmarks over the pirádataset,covering closed generative question answering,machine reading comprehension,information retrieval,open question answering,answer triggering,and multiple choice question *** part of this effort,we have also produced a curated version of the original dataset,where we fixed a number of grammar issues,repetitions,and other ***,the dataset has been extended in several new directions,so as to face the aforementioned benchmarks:translation of supporting texts from English into portuguese,classification labels for answerability,automatic paraphrases of questions and answers,and multiple choice *** results described in this paper provide several points of reference for researchers interested in exploring the challenges provided by the pirádataset.

关键词： Natural language processing Question answering Benchmarks Language resource domainOriented dataset Scientific knowledge text dataset

Coping with drought?Effects of extended drought conditions on soil invertebrate prey and diet selection by a fossorial amphisbaenian reptile

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current Zoology 2023年第4期69卷 367-376页

作者： josé Martín Jesús Ortega Roberto García-Roa Gonzalo Rodríguez-Ruiz Ana pérez-Cembranos Valentín pérez-Mella.o Departamento de Ecología Evolutiva Museo Nacional de Ciencias NaturalesCSICMadridSpain Institute of Evolutionary Biology CSIC-Universitat Pompeu FabraBarcelonaSpain Ethology Lab Cavanilles Institute of Biodiversity and Evolutionary BiologyUniversity of ValenciaValenciaSpain Departamento de Biología Animal Universidad de SalamancaSalamancaSpain

Arid climates are characterized by a summer drought period to which animals seem ***,in some years,the drought can extend for unusually longer *** the effects of these current extreme weather events on biodiversity can help to understand the effects of climate change,as models predict an increase in drought ***,we examined the effects of“unusual”extended drought on soil invertebrate prey availability and on diet composition(based on fecal contents)and diet selection of a fossorial amphisbaenian,the checkerboard worm lizard Trogonophis *** data show interannual variations in summer drought *** abundance and diversity of soil invertebrates in spring were high,and similar to those found in a“normal”early autumn,after some rain had ended with the summer *** contrast,in years with“unusual”extended drought,abundance,and diversity of soil invertebrates in early autumn were very ***,there were seasonal changes in amphisbaenians’diet;in autumn with drought,prey diversity,and niche breadth decreased with respect to spring and autumns after some rain had *** did not eat prey at random in any season,but made some changes in prey selection that may result from drought-related restrictions in prey ***,in spite that amphisbaenians showed some feeding flexibility,their body condition was lower in autumn than in spring,and much lower in autumn with *** extended drought became the norm in the future,amphisbaenians might suffer important negative effects for their health state.

关键词： amphisbaenians drought feeding ecology soil invertebrates Trogonophis wiegmanni weather conditions

predicting the clothing insulation through machine learning algorithms:A comparative analysis and a practical approach

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Building Simulation 2024年第5期17卷 839-855页

作者： pablo Aparicio-Ruiz Elena Barbadilla.Martin jose Guadix Jesus Munuzuri Grupo de Ingenieria de Organizacion Escuela Tecnica Superior de IngenieriaUniversidad de SevillaCamino de los Descubrimientos S/N41092SevilleSpain

Since indoor clothing insulation is a key element in thermal comfort models,the aim of the present study is proposing an approach for predicting it,which could assist the occupants of a building in terms of recommendations regarding their *** that,a systematic analysis of input variables is exposed,and 13 regression and 12 classification machine learning algorithms were developed and *** results are based on data from 3352 questionnaires and 21 input variables from a field study in mixed-mode office buildings in *** temperature at 6 a.m.,indoor air temperature,indoor relative humidity,comfort temperature and gender were the most relevant features for predicting clothing *** comparing machine learning algorithms,decision tree-based algorithms with Boosting techniques achieved the best *** proposed model provides an efficient method for forecasting the clothing insulation level and its application would entail optimising thermal comfort and energy efficiency.

关键词： clothing insulation simulation adaptive thermal comfort behavioural adaptive actions machine learning