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1.
Chaos ; 31(4): 043111, 2021 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-34251237

RESUMEN

We revisited the global traffic light optimization problem through a cellular automata model, which allows us to address the relationship between the traffic lights and car routing. We conclude that both aspects are not separable. Our results show that a good routing strategy weakens the importance of the traffic light period for mid-densities, thus limiting the parameter space where such optimization is relevant. This is confirmed by analyzing the travel time normalized by the shortest path between the origin and destination. As an unforeseen result, we report what seems to be a power-law distribution for such quantities, indicating that the travel time distribution slowly decreases for long travel times. The power-law exponent depends on the density, traffic light period, and routing strategy, which in this case is parametrized by the tendency of agents to abandon a route if it becomes stagnant. These results could have relevant consequences on how to improve the overall traffic efficiency in a particular city, thus providing insight into useful measurements, which are often counter-intuitive, which may be valuable to traffic controllers that operate through traffic light periods and phases.

2.
Chaos ; 30(6): 063148, 2020 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-32611117

RESUMEN

We study the impact of deserting a pre-established path, determined by a navigation software, on the overall city traffic. To do so, we consider a cellular automaton model for vehicular traffic, where the cars travel between two randomly assigned points in the city following three different navigation strategies based on the minimization of the individual paths or travel times. We found, in general, that, above a critical car density, the transport improves in all strategies if we decrease the time that the vehicles persist in trying to follow a particular strategy when a route is blocked, namely, the mean flux increases, the individual travel times decrease, and the fluctuations of density in the streets decrease; consequently, deserting helps prevent traffic jams.

3.
J Phys Chem A ; 121(8): 1535-1543, 2017 Mar 02.
Artículo en Inglés | MEDLINE | ID: mdl-28156105

RESUMEN

We have characterized the stereodynamics of the H + LiH (v = 0, j = 0-1) reactive collisions leading to H2 formation through the quantum mechanical analysis of the k-j and k'-j' vector correlations that describe the polarization of the reactants and products, respectively. Our results, which cover the collision energy interval between 10-4 and 1 eV, are unexpectedly complex given the apparent simplicity and featureless nature of the potential energy surface for the LiH2 system and point toward the existence of a dynamical barrier connected to the centrifugal barrier. Both reactants and products, in particular the second ones, display strong directional preferences in the cold region that indicate a bias for collinear approaching and departing geometries and are independent of the final state of the products. As more energy is available for the reaction, the polarization of reactants and products becomes weaker and strongly dependent on the final state. While stereodynamical control is feasible and significant in the cold region, its extent becomes negligible for other energetic regimes.

4.
Neurologia ; 29(4): 218-23, 2014 May.
Artículo en Inglés, Español | MEDLINE | ID: mdl-24090496

RESUMEN

INTRODUCTION: Freezing of gait (FOG) is one of the most disabling and enigmatic symptoms in Parkinson's disease. Vascular lesions, observed in magnetic resonance imaging (MRI) scans, may produce or exacerbate this symptom. PATIENTS AND METHODS: The study includes 22 patients with Parkinson's disease subjects, 12 with freezing of gait and 10 without. All patients underwent an MRI scan and any vascular lesions were analysed using the modified Fazekas scale. RESULTS: Patients with FOG scored higher on the modified Fazekas scale than the rest of the group. Although the two groups contained the same percentage of patients with vascular lesions (50% in both groups), lesion load was higher in the group of patients with FOG. Vascular lesions in the periventricular area and deep white matter seem to be the most involved in the development of FOG. DISCUSSION: Vascular lesions may contribute to the onset or worsening of FOG in patients with PD. This study suggests that cerebral vascular disease should be considered in patients with FOG.


Asunto(s)
Trastornos Cerebrovasculares/patología , Trastornos Neurológicos de la Marcha/patología , Enfermedad de Parkinson/patología , Anciano , Anciano de 80 o más Años , Femenino , Trastornos Neurológicos de la Marcha/etiología , Humanos , Imagen por Resonancia Magnética , Masculino , Persona de Mediana Edad , Enfermedad de Parkinson/complicaciones
5.
Braz J Biol ; 83: e277515, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38422270

RESUMEN

The consumption of products with high nutritional value and antioxidant capacity has increased notably in recent years. Due to health problems such as triglycerides and cardiovascular problems, its use is becoming reduced. So that, chia (Salvia hispánica) and sachatomate (Cyphomandra betacea) have gained interest as an alternative to develop nutraceutical products, compared to conventional products. The objective of the study was to determine the effect of the partial substitution of mango (Mangifera indica) and ground chia (Salvia hispánica) on the antioxidant capacity in the elaboration of nectar based on Sachatomate. The physicochemical characteristics were determined where sample 11 complies with the established parameters: 13.4° Brix, pH 4.323, 0.354 of C6-H8-O7 and viscosity 3967.3 mPas, according to the NTP 203.110 standard. Regarding the antioxidant capacity, sample 12 was the most optimal, according to the DPPH method, it has been determined 104.3 micromoles Trolox equivalents; according to the ABTS method, it was determined with an antioxidant content of 187.4 micromoles Trolox equivalents. Regarding the proximal chemical evaluation, sample 12 was determined to be the most suitable with a moisture percentage of 87.45%, ash 0.32%, crude fiber 0.09%, fat 0.10%, protein 0.45% and carbohydrates 11.59%. Concluding that substituting sachatomate and ground chia significantly influences the antioxidant capacity, increasing to 104.3 and 187.4 micromoles Trolox equivalents, determined by both methods, indicates that nectar consumption can be used to improve the health of consumers.


Asunto(s)
Antioxidantes , Mangifera , Antioxidantes/química , Néctar de las Plantas , Suplementos Dietéticos , Semillas
6.
Lupus ; 22(9): 940-7, 2013 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-23846229

RESUMEN

In order to evaluate Fas and Bcl-2 expressions in CD14+ monocytes, to measure soluble CD14 serum levels and to analyze the relationships with lupus nephritis and disease activity, we enrolled 41 patients with juvenile systemic lupus erythematosus (JSLE) and 27 healthy volunteers. Disease activity was determined by SLEDAI score. Peripheral monocytes were stained for CD14, Fas and Bcl-2 molecules, and cellular expressions were determined by flow cytometry. Soluble CD14 levels were measured by a quantitative ELISA kit. JSLE patients, those with active disease and those with nephritis, presented significantly reduced expressions of Fas and Bcl-2 proteins in CD14+ monocytes compared with healthy controls. Significant inverse correlations between percentages of CD14+Fas+ cells, SLEDAI score and anti-dsDNA antibodies were observed. JSLE patients had soluble CD14 levels similar to controls, although sCD14 levels positively correlated with ESR, but not with SLEDAI score. JSLE patients with nephritis also presented sCD14 levels similar to controls. In conclusion, the reduced expressions of Fas and Bcl-2 proteins in CD14+ monocytes from JSLE patients depict that monocyte apoptotic mechanisms may be important in lupus pathogenesis.


Asunto(s)
Lupus Eritematoso Sistémico/fisiopatología , Nefritis Lúpica/fisiopatología , Proteínas Proto-Oncogénicas c-bcl-2/metabolismo , Receptor fas/metabolismo , Adolescente , Anticuerpos Antinucleares/inmunología , Apoptosis , Estudios de Casos y Controles , Niño , Preescolar , ADN/inmunología , Ensayo de Inmunoadsorción Enzimática , Femenino , Citometría de Flujo , Humanos , Receptores de Lipopolisacáridos/sangre , Lupus Eritematoso Sistémico/inmunología , Nefritis Lúpica/inmunología , Masculino , Monocitos/metabolismo , Índice de Severidad de la Enfermedad , Adulto Joven
7.
Braz J Biol ; 83: e271809, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37222373

RESUMEN

The 2030 Sustainable Development Goals of the United Nations include a strong emphasis on ending hunger worldwide. According to the 2019 Global Food Security Index, while 88% of countries claim there is sufficient food supply in their country, the sad reality is that 1 in 3 countries is facing insufficient availability of food supply, which means that in those countries, more than 10% of the population is malnourished. Since nutrition is crucial to leading a healthy life and satisfying food security needs, several governments have turned to national nutrition surveys to gauge the extent of malnutrition in their populations. Plants are able to grow, develop, and store nutrients by photosynthesis, which convert light into chemical energy through cell redox regulatory networks. A photosynthesis system's electron flow may be adjusted to accommodate varying light and environmental circumstances. Many techniques exist for controlling the flow of electrons emitted during light processes in order to save or waste energy. The two protein molecules TROL and flavoenzyme ferredoxin (oxidoreductase+NADP) (FNR) interact dynamically to form an excellent molecular switch capable of splitting electrons from the photosystem. The TROL-FNR bifurcation may be limited by either generating NADPH or preventing reactive oxygen species from propagating. TROL-based genome editing is an experimental method for enhancing plant stress and defensive responses, efficiency, and ultimately agricultural production.


Asunto(s)
Agricultura , NADP
8.
Braz J Biol ; 83: e273843, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37466515

RESUMEN

Instead of typical household trash, the heavy metal complexes, organic chemicals, and other poisons produced by huge enterprises threaten water systems across the world. In order to protect our drinking water from pollution, we must keep a close eye on the situation. Nanotechnology, specifically two-dimensional (2D) nanomaterials, is used in certain wastewater treatment systems. Graphene, g-C3N4, MoS2, and MXene are just a few examples of emerging 2D nanomaterials that exhibit an extraordinary ratio of surface (m3), providing material consumption, time consumption, and treatment technique for cleaning and observing water. In this post, we'll talk about the ways in which 2D nanomaterials may be tuned to perform certain functions, namely how they can be used for water management. The following is a quick overview of nanostructured materials and its possible use in water management: Also discussed in length are the applications of 2D nanomaterials in water purification, including pollutant adsorption, filtration, disinfection, and photocatalysis. Fluorescence sensors, colorimetric, electrochemical, and field-effect transistors are only some of the devices being studied for their potential use in monitoring water quality using 2D nanomaterials. Utilizing 2D content has its benefits and pitfalls when used to water management. New developments in this fast-expanding business will boost water treatment quality and accessibility in response to rising awareness of the need of clean, fresh water among future generations.


Asunto(s)
Nanoestructuras , Purificación del Agua , Nanoestructuras/química , Nanotecnología/métodos , Purificación del Agua/métodos , Calidad del Agua
9.
Braz J Biol ; 83: e274986, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37820210

RESUMEN

Functional beverages with added health benefits are popular among peoples and athletes because they help them recover faster from intense workouts and perform better overall. This research set out to determine how well heat-treated stem juice from Oxalis tuberosa Mol. "oca" and fruit juice from Gaultheria glomerata (Cav.) Sleumer "laqa-laqa" performed as an antioxidant in a functional drink. The "oca" stems and the "laqa-laqa" fruit were collected to obtain the juice. For this study, 30 semi-trained panellists used sensory evaluation to rate four treatments (Bo, B1, B2, and B3) with varying quantities of "oca" and "laqa-laqa" juice. The results concluded that the treatment B2, which included 300 ml of "oca" stem juice, 800 ml of "laqa-laqa" juice, 1000 ml of treated water, and 220 g of refined sugar, was given the highest score after a physicochemical evaluation of its colour, smell, taste, and overall appearance. Similarly, the results showed that the protein content increased by 1.38%, the fat content by 1.08%, the moisture percentage by 99.5%, the ash content by 1.82%, and the carbohydrate content by 6.22% after B2 treatment. Similarly, results revealed significant enhancement in antioxidant profiling such as total polyphenols: 1825 mg of gallic acid/100 g and antioxidant Activity: 89.56% µmol of trolox /100 g. In conclusion, due to its high energy content and antioxidant activity, it may be a viable nutritional option for athletes who engage in rigorous, frequent physical exertion.


Asunto(s)
Antioxidantes , Gaultheria , Humanos , Antioxidantes/análisis , Frutas/química , Gaultheria/metabolismo , Calor , Bebidas/análisis
10.
J Chem Phys ; 137(11): 114309, 2012 Sep 21.
Artículo en Inglés | MEDLINE | ID: mdl-22998264

RESUMEN

We present wave packet calculations of total and state-to-state reaction probabilities and integral cross sections for the nonadiabatic dynamics of the O((3)P)+HF → F((2)P)+OH((2)Π) reaction at hyperthermal collision energies ranging from 1.2 to 2.4 eV. The validity of the centrifugal sudden approximation is discussed for the title reaction and a comprehensive investigation of the influence of nonadiabatic effects on the dynamics of this reactive system at high (hyperthermal) collision energies is presented. In general, nonadiabatic effects are negligible for averaged observables, such as total reaction probabilities and integral cross sections, but they are clearly observed in detailed observables such as rotationally state-resolved reaction probabilities. A critical discussion of nonadiabatic effects on the dynamics of the title reaction is carried out by comparing with the reverse reaction and the characteristics of the adiabatic and diabatic potential energy surfaces involved.

11.
Science ; 378(6618): 417-421, 2022 10 28.
Artículo en Inglés | MEDLINE | ID: mdl-36302020

RESUMEN

We detected surface waves from two meteorite impacts on Mars. By measuring group velocity dispersion along the impact-lander path, we obtained a direct constraint on crustal structure away from the InSight lander. The crust north of the equatorial dichotomy had a shear wave velocity of approximately 3.2 kilometers per second in the 5- to 30-kilometer depth range, with little depth variation. This implies a higher crustal density than inferred beneath the lander, suggesting either compositional differences or reduced porosity in the volcanic areas traversed by the surface waves. The lower velocities and the crustal layering observed beneath the landing site down to a 10-kilometer depth are not a global feature. Structural variations revealed by surface waves hold implications for models of the formation and thickness of the martian crust.

12.
Mediators Inflamm ; 2011: 652097, 2011.
Artículo en Inglés | MEDLINE | ID: mdl-21772665

RESUMEN

Diabetic cardiomyopathy entails the cardiac injury induced by diabetes independently of any vascular disease or hypertension. Some transcription factors have been proposed to control the gene program involved in the setting and development of related processes. Nuclear factor-kappa B is a pleiotropic transcription factor associated to the regulation of many heart diseases. However, the nuclear factor-kappa B role in diabetic cardiomyopathy is under investigation. In this paper, we review the nuclear factor-kappa B pathway and its role in several processes that have been linked to diabetic cardiomyopathy, such as oxidative stress, inflammation, endothelial dysfunction, fibrosis, hypertrophy and apoptosis.


Asunto(s)
Cardiomiopatías Diabéticas/metabolismo , FN-kappa B/metabolismo , Transducción de Señal/fisiología , Apoptosis/fisiología , Cardiomiopatías Diabéticas/terapia , Endotelio/fisiopatología , Regulación de la Expresión Génica , Humanos , Inflamación/metabolismo , Miocardio/metabolismo , Miocardio/patología , Estrés Oxidativo/fisiología
13.
Homeopathy ; 100(4): 220-7, 2011 Oct.
Artículo en Inglés | MEDLINE | ID: mdl-21962196

RESUMEN

BACKGROUND: Ultra High Dilutions (UHD) are diluted beyond the Avogadro limit with dynamization (dilution with succussion). The process of anuran amphibian metamorphosis is controlled by thyroid hormones, including the resorption of the tadpole tail. METHODS: A randomized and blinded study was performed to investigate the influence of triiodothyronine (T3) 5·10(-24)M (10cH) on apoptosis induced by T3 100 nM in Rana catesbeiana tadpoles' tail tips, in vitro. Explants were randomized to three groups: control: no T3 in pharmacological or UHD dose; test: T3 100 nM and challenged with T3 10cH (UHD); positive control: T3 100 nM, treated with unsuccussed ethanol. The apoptotic index and the area of explants of test and control groups at the first and final day of the experiment were compared by t-test. RESULTS: There was no difference in tail tip area between test and control groups, but a significantly higher (p<0.01) index of apoptosis in explants of the test group. CONCLUSION: This data suggest that T3 10cH modifies the effect of T3 at pharmacological dose, opening new perspectives for further studies and investigation of the dose-effect curve.


Asunto(s)
Apoptosis/efectos de los fármacos , Modelos Biológicos , Triyodotironina/administración & dosificación , Animales , Homeopatía , Metamorfosis Biológica , Rana catesbeiana , Distribución Aleatoria , Método Simple Ciego , Soluciones , Cola (estructura animal) , Triyodotironina/química
14.
Acta Ortop Mex ; 35(5): 390-393, 2021.
Artículo en Español | MEDLINE | ID: mdl-35451245

RESUMEN

INTRODUCTION: Tibial pylon fractures are difficult to manage injuries due to their anatomical situation, mechanism of production, and damage to the surrounding soft tissue. Surgical treatment is the most widely used, including external fixation that can be used temporarily or permanently. OBJECTIVE: To evaluate the use of external fixation in patients with tibial pylon fractures. MATERIAL AND METHODS: A pre-experimental study with a level of evidence II, recommendation grade B, was carried out in 34 patients with tibial pylon fracture, treated from January 2014 to February 2020. From the statistical point of view, the distribution of absolute and relative frequencies was used for qualitative variables and for quantitative variables, the Student's t test. RESULTS: The general average age was 45.8 years, the male sex predominated with a ratio of 1.4 to 1 and the closed-open fractures 1.8 to 1. Type A fractures predominated according to the classification of the AO group. In relation to open fractures, 3A types predominated. Significance between a before and after was detected when applying the Olreud C and Molander H scales, from the American Ankle and Foot Society, and the Ankle Scoring System. The complications of the surgical procedure were minimal. CONCLUSIONS: External fixation in patients with tibial pylon fractures is an effective method that can be used immediately and definitively in patients with both open and closed fractures with few complications.


INTRODUCCIÓN: Las fracturas del pilón tibial constituyen lesiones de difícil manejo por su situación anatómica, mecanismo de producción y daño de las partes blandas que la rodean. El tratamiento quirúrgico es el más empleado, la fijación externa puede utilizarse de forma transitoria o definitiva. OBJETIVO: Evaluar el uso de la fijación externa en pacientes con fracturas del pilón tibial. MATERIAL Y MÉTODOS: Se realizó un estudio con un nivel de evidencia IV, grado de recomendación B, en 34 pacientes con fractura del pilón tibial, atendidos de Enero de 2014 a Febrero de 2020. Desde el punto de vista estadístico se utilizó la distribución de frecuencias absolutas y relativas para variables cualitativas y para las cuantitativas la prueba de t Student. RESULTADOS: El promedio de edad general fue de 45.8 años, predominó el sexo masculino con una razón de 1.4 a 1 y la fractura cerrada-abierta 1.8 a 1. Predominaron las fracturas tipo A según la clasificación del grupo AO. En relación a las fracturas abiertas predominaron las de tipo 3A. Se detectó significación entre un antes y un después al aplicar las escalas Olreud C y Molander H de la Sociedad Americana del Tobillo y Pie y el Ankle Scoring System. Las complicaciones del procedimiento quirúrgico fueron mínimas. CONCLUSIONES: La fijación externa en pacientes con fracturas del pilón tibial es un método efectivo que puede emplearse de forma inmediata y definitiva en pacientes con fracturas abiertas y cerradas.


Asunto(s)
Traumatismos del Tobillo , Fracturas Cerradas , Fracturas Abiertas , Fracturas de la Tibia , Traumatismos del Tobillo/cirugía , Fijadores Externos , Fijación de Fractura , Fijación Interna de Fracturas/métodos , Fracturas Abiertas/cirugía , Humanos , Masculino , Persona de Mediana Edad , Estudios Retrospectivos , Fracturas de la Tibia/cirugía , Resultado del Tratamiento
15.
Braz J Biol ; 82: e233780, 2021.
Artículo en Inglés | MEDLINE | ID: mdl-33787714

RESUMEN

Hematological and blood biochemical reference information is important to establish physiological status of freshwater stingray populations and improve care and management protocols in artificial environments. Here, we used a commercial freshwater stingray with high mortality rates in the market (Potamotrygon magdalenae), as an example to understand how artificial environments and handling protocols influence physiological status of captive freshwater stingrays. To this purpose, blood from five adult males and six adult females was collected to perform complete blood counts and blood chemistry analyses. All sampled animals showed good body condition with no differences between sexes. Differences between sexes were only found for the differential count of lymphocytes. Red blood results were consistent with previously studied potamotrygonids while white blood results showed higher values of leukocytes, thrombocytes, heterophils and lymphocytes in P. magdalenae compared to other Potamotrygonids. All types of leukocytes described for elasmobranchs were found except neutrophils and basophils. Blood metabolites showed an influence of ex situ diet in total protein, triglycerides and cholesterol. Glucose results were consistent while urea showed lower levels than those recorded for other freshwater stingrays. These results highlight the importance of physical, physiological and health analysis in freshwater stingrays as a part of welfare assessment to improve monitoring protocols and survival rates in public or private aquaria.


Asunto(s)
Elasmobranquios , Hematología , Rajidae , Animales , Femenino , Agua Dulce , Masculino
16.
Nat Commun ; 12(1): 6756, 2021 Nov 23.
Artículo en Inglés | MEDLINE | ID: mdl-34815402

RESUMEN

Orbital and surface observations can shed light on the internal structure of Mars. NASA's InSight mission allows mapping the shallow subsurface of Elysium Planitia using seismic data. In this work, we apply a classical seismological technique of inverting Rayleigh wave ellipticity curves extracted from ambient seismic vibrations to resolve, for the first time on Mars, the shallow subsurface to around 200 m depth. While our seismic velocity model is largely consistent with the expected layered subsurface consisting of a thin regolith layer above stacks of lava flows, we find a seismic low-velocity zone at about 30 to 75 m depth that we interpret as a sedimentary layer sandwiched somewhere within the underlying Hesperian and Amazonian aged basalt layers. A prominent amplitude peak observed in the seismic data at 2.4 Hz is interpreted as an Airy phase related to surface wave energy trapped in this local low-velocity channel.

17.
Environ Pollut ; 289: 117796, 2021 Nov 15.
Artículo en Inglés | MEDLINE | ID: mdl-34358870

RESUMEN

Degradation of freshwater ecosystems by uncontrolled human activities is a growing concern in the tropics. In this regard, we aimed at testing an integrative framework based on the IFEQ index to assess freshwater ecosystem health of river basins impacted by intense livestock and agricultural activities, using the Muchacho River Basin (MRB) as a case study. The IFEQ combine multiple lines of evidence such as riverine hydromorphological analysis (LOE 1), physicochemical characterization using ions and pesticides (LOE 2), aquatic macroinvertebrate monitoring (LOE 3), and phytotoxicological essays with L. sativa (LOE 4). Overall, results showed an important reduction in streamflow and an elevated increase in ion concentrations along the MRB caused by deforestation and erosion linked to agricultural and livestock activities. Impacts of the high ion concentrations were evidenced in macroinvertebrate communities as pollution-tolerant families, associated with high conductivity levels, represented 92 % of the total abundance. Pollution produced by organophosphate pesticides (OPPs) was critical in the whole MRB, showing levels that exceeded 270-fold maximum threshold for malathion and 30-fold for parathion, the latter banned in Ecuador. OPPs concentrations were related to low germination percentages of Lactuca sativa in sediment phytotoxicity tests. The IEFQ index ranged from 44.4 to 25.6, indicating that freshwater ecosystem conditions were "bad" at the headwaters of the MRB and "critical" along the lowest reaches. Our results show strong evidence that intense agricultural and livestock activities generated significant impacts on the aquatic ecosystem of the MRB. This integrative approach better explains the cumulative effects of human impacts, and should be replicated in other basins with similar conditions to help decision-makers and concerned inhabitants generate adequate policies and strategies to mitigate the degradation of freshwater ecosystems.


Asunto(s)
Ríos , Contaminantes Químicos del Agua , Ecosistema , Monitoreo del Ambiente , Agua Dulce , Humanos , Contaminantes Químicos del Agua/análisis , Contaminantes Químicos del Agua/toxicidad
18.
J Phys Chem A ; 114(43): 11436-49, 2010 Nov 04.
Artículo en Inglés | MEDLINE | ID: mdl-20931949

RESUMEN

Although formaldehyde, H2CO, has been extensively studied there are still several issues not-well understood, specially regarding its dynamics in the VUV energy range, mainly due to the amount of nonadiabatic effects governing its dynamics. Most of the theoretical work on this molecule has focused on vertical excitation energies of Rydberg and valence states. In contrast to photodissociation processes involving the lowest-lying electronic states below 4.0 eV, there is little known about the photodynamics of the high-lying electronic states of formaldehyde (7-10 eV). One question of particular interest is why the (π, π*) electronic state is invisible experimentally even though it corresponds to a strongly dipole-allowed transition. In this work we present a coupled multisurface 2D photodynamics study of formaldehyde along the CO stretching and the symmetric HCH bending motion, using a quantum time-dependent approach. Potential energy curves along all the vibrational normal modes of formaldehyde have been computed using equation-of-motion coupled cluster including single and double excitations with a quadruply augmented basis set. In the case of the CO stretching coordinate, state-averaged complete active space self-consistent field followed by multireference configuration interaction was used for large values of this coordinate. 2D (for the CO stretching coordinate and the HCH angle) and 3D (including the out-of-plane distortion) potential energy surfaces have been computed for several Rydberg and valence states. Several conical intersections (crossings between potential energy surfaces of the same multiplicity) have been characterized and analyzed and a 2D 5 × 5 diabatic model Hamiltonian has been constructed. Based on this Hamiltonian, electronic absorption spectra, adiabatic and diabatic electronic populations and vibrational densities have been obtained and analyzed. The experimental VUV absorption spectrum in the 7-10 eV energy range is well reproduced, including the vibrational structure and the high irregularity in the regime of strong interaction between the (π, π*) electronic state and neighboring Rydberg states.


Asunto(s)
Formaldehído/química , Teoría Cuántica , Rayos Ultravioleta , Procesos Fotoquímicos , Espectrofotometría Ultravioleta
19.
Am J Physiol Heart Circ Physiol ; 297(6): H2109-19, 2009 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-19820199

RESUMEN

The aim of this paper is to study the myocardial damage secondary to long-term streptozotocin-induced type 1 diabetes mellitus (DM1). Normotensive and spontaneously hypertensive rats (SHR) received either streptozotocin injections or vehicle. After 22 or 6 wk, DM1, SHR, DM1/SHR, and control rats were killed, and the left ventricles studied by histology, quantitative PCR, Western blot, ELISA, and electromobility shift assay. Cardiomyocyte cultures were also performed. The expression of profibrotic factors, transforming growth factor-beta (TGF-beta1), connective tissue growth factor, and matrix proteins was increased, and the TGF-beta1-linked transcription factors phospho-Smad3/4 and activator protein-1 were activated in the DM1 myocardium. Proapoptotic molecules FasL, Fas, Bax, and cleaved caspase-3 were also augmented. Myocardial injury in long-term hypertension shared these features. In addition, hypertension was associated with activation of NF-kappaB, increased inflammatory cell infiltrate, and expression of the mediators [interleukin-1beta (IL-1beta), tumor necrosis factor-alpha, monocyte chemoattractant protein 1, vascular cell adhesion molecule 1, angiotensinogen, and oxidants], which were absent in long-term DM1. At this stage, the combination of DM1 and hypertension resulted in nonsignificant additive effects. Moreover, the coexistence of DM1 blunted the inflammatory response to hypertension. Anti-inflammatory IL-10 and antioxidants were induced in long-term DM1 and DM1/SHR hearts. Myocardial inflammation was, however, observed in the short-term model. In cultured cardiomyocytes, IL-10, TGF-beta1, and catalase blocked the glucose-stimulated expression of proinflammatory genes. Fibrosis and apoptosis are features of long-term myocardial damage in experimental DM1. Associated hypertension does not induce additional changes. Myocardial inflammation is present in hypertension and short-term DM1, but is not a key feature in long-term DM1. Local reduction of proinflammatory factors and expression of anti-inflammatory and antioxidant molecules may underlie this effect.


Asunto(s)
Apoptosis , Cardiomiopatías/etiología , Diabetes Mellitus Experimental/complicaciones , Diabetes Mellitus Tipo 1/complicaciones , Hipertensión/complicaciones , Inflamación/prevención & control , Miocardio/patología , Animales , Antioxidantes/metabolismo , Proteínas Reguladoras de la Apoptosis/metabolismo , Biomarcadores/metabolismo , Cardiomiopatías/metabolismo , Cardiomiopatías/patología , Células Cultivadas , Citocinas/metabolismo , Diabetes Mellitus Experimental/metabolismo , Diabetes Mellitus Experimental/patología , Diabetes Mellitus Tipo 1/metabolismo , Diabetes Mellitus Tipo 1/patología , Proteínas de la Matriz Extracelular/metabolismo , Fibrosis , Hipertensión/metabolismo , Hipertensión/patología , Inflamación/etiología , Inflamación/metabolismo , Inflamación/patología , Mediadores de Inflamación/metabolismo , Masculino , Miocardio/metabolismo , Ratas , Ratas Endogámicas SHR , Ratas Endogámicas WKY , Factores de Tiempo
20.
J Phys Chem A ; 113(52): 14488-501, 2009 Dec 31.
Artículo en Inglés | MEDLINE | ID: mdl-20028163

RESUMEN

The state-to-state differential cross sections for some atom + diatom reactions have been calculated using a new wave packet code, MAD-WAVE3, which is described in some detail and uses either reactant or product Jacobi coordinates along the propagation. In order to show the accuracy and efficiency of the coordinate transformation required when using reactant Jacobi coordinates, as recently proposed [ J. Chem. Phys. 2006 , 125 , 054102 ], the method is first applied to the H + D(2) reaction as a benchmark, for which exact time-independent calculations are also performed. It is found that the use of reactant coordinates yields accurate results, with a computational effort slightly lower than that when using product coordinates. The H(+) + D(2) reaction, with the same masses but a much deeper insertion well, is also studied and exhibits a completely different mechanism, a complex-forming one which can be treated by statistical methods. Due to the longer range of the potential, product Jacobi coordinates are more efficient in this case. Differential cross sections for individual final rotational states of the products are obtained based on exact dynamical calculations for some selected total angular momenta, combined with the random phase approximation to save the high computational time required to calculate all partial waves with very long propagations. The results obtained are in excellent agreement with available exact time-independent calculations. Finally, the method is applied to the Li + HF system for which reactant coordinates are very well suited, and quantum differential cross sections are not available. The results are compared with recent quasiclassical simulations and experimental results [J. Chem. Phys. 2005, 122, 244304]. Furthermore, the polarization of the product angular momenta is also analyzed as a function of the scattering angle.

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