Dynamics of endo- vs. exo-complexation and electronic absorption of calix[4]arene-Ar2

AbstractThe dynamics of the calix[4]arene cone conformer (cax[4]) and calix[4]arene-Ar2 complexes (cax[4]-Ar2) at three temperatures (T=20, 100, and 200K) was investigated through Born–Oppenheimer molecular dynamics (BOMD). Thermal effects on the endo- vs. exo-complexation dynamics, the vibrational dynamics of the homodromic OH bond array, and the electronic absorption spectra are investigated. In comparison with results for the electronic spectra of gas-phase optimized structures, thermal effects on the electronic absorption spectra lead to a red-shift and broadening of the low energy excitation maxima

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

AbstractThe explicit solvent effects on the light absorption properties of a photosynthetic pigment are analyzed from a combined study using Monte Carlo simulation and quantum mechanical Density-Functional Theory calculations. The case considered is chlorophyll-c2 in methanol and excellent results are obtained for both position and intensities in the entire visible region. Explicit solvent molecules are essential for describing the absorption spectrum. Analysis is also made of the coordination of the Mg atom, the influence of solute–solvent hydrogen bonds, the existence and location of dark states for internal conversion mechanisms and the adequacy of the four-state model for classifying the transitions

Identification of Mexican Maize Races (Zea mays L.) with Drought Tolerance using Osmotic Potential Experiments for Genetic Breeding

Received: July 13th, 2023 ; Accepted: September 23rd, 2023 ; Published: October 23rd, 2023 ; Correspondence: [email protected] (Zea mays L.) is the third most important cereal crop worldwide after wheat and rice per cultivated area with 249,225,876 hectares and the most important crop for number of harvested grain tons with 1,482,997,259 in 2021. Some native Mexican maize races could be a source for drought tolerance to improve commercial cultivars and hybrids. The experiments were conducted using various osmotic pressures (OP) induced by polyethylene glycol (PEG-6000) (0, -0.05, -0.15, -0.30 and -0.49 MPa) simulating an increase of drought stress in ten maize genotypes. The main objectives of this study were the evaluation of germination and seedling growth components in response to drought stress and the identification of sources of drought tolerance in Mexican maize races. Apachito-r showed an increased germination in 110.4%, Cristalino-079 had a decreased germination in 98.7% and Cristalino-279 reduced its germination in a 91.1% compared to the control. Apachito-r outstands in root length at -0.05 OP increasing 200.1% and at -0.49 increasing 129.8%. The values for stem length were decreasing as the OP was increasing and only Apachito-r showed a significant difference at -0.30 MPa decreasing 39.8% respect to its control. Cristalino-279 showed significant difference in the variable root fresh weight and its value outstand at -0.15 increasing 267.2%, at -0.30 increasing 281.6% and at -0.49 MPa increasing 189.3% compared to the control in water. The variable root dry weight had the highest value for Apachito-r at -0.05 MPa increasing in a 189.4%, decreasing at -0.15 in 72% and at -0.30 MPa in a 79.8% and increasing at -0.49 MPa in 112.3%. Also noteworthy are E-zapata-r increasing 190.5% and Cristalino-061 increasing 142.9% at -0.30. E-zapata-r at -0.49 increased 115.1%. Cristalino-279 showed significant difference in the variable stem fresh weight and its value outstand at -0.05, -0.15 and -0.30 MPa increasing 146.7%, 103.7% and 60.2% respectively. Finally, in stem dry weight the tendency was to decrease as OP was increasing, however Cristalino-279 showed differences at -0.30 decreasing in 89.5% and at -0.49 MPa increasing in a 143.5% respect to the control. The most drought tolerant genotypes were Cristalino-279, Apachito-r, Azul and 8-carreras-PP. The most tolerant genotypes showed greater root length, greater root fresh and dry weight, better germination and greater stem length. Resistant and susceptible genotypes are ideal material to understand the physical and chemical mechanisms related to drought tolerance. Cristalino-279 shows the best level of drought tolerance at all levels of osmotic pressure, this genotype can be used as a source of drought tolerance for the improvement of commercial maize

Comparison between two common methods for measuring Giardia lamblia susceptibility to antiparasitic drugs in vitro

In this study a comparison between two different methods for measuring the susceptibility of Giardia lamblia trophozoites to metronidazole and albendazole is performed. Modifications of Meloni’s method, based on the loss of adherence of parasites to surfaces, and the Hill method, based on the loss of parasite division capacity, are compared. A logistic model was used to calculate the inhibitory concentrations IC10, IC50 and IC90 that were further compared using the respective standard errors. The results obtained, after contact of parasites with the antiparasitic drugs for 24 h, show that the adherence method is more sensitive than the multiplication method for low and moderate inhibitory concentrations of albendazole. Conversely for metronidazole the multiplication method seems to be more sensitive for high inhibitory concentrations of the drug. For screening the IC50, both methods seem to be effective, however, the inhibition of adherence method have even better performance for the benzimidazole like drugs.info:eu-repo/semantics/publishedVersio

Eficiência relativa de fontes de zinco para o milho (Zea mays L.)

In a Dark Red Latosol, sandy phase, with 0.3 ppm of "available" Zn (Mehlich), the effectiveness of three zinc sources (sulphate, oxide, and fritted-FTE BR-12) was studied in the greenhouse, using corn as a test plant. The following leves of the micronutrient were used: sulphate - 0.0, 0.5, 1.0 and 1.5 ppm, oxide and FTE BR-12 - 1.0 ppm. It was found that the test plant reacted differently to the three sources: sulphate beyond the 1.0 ppm level of supply induced toxicity; although equally efficient in terms of dry matter production, the two insoluble sources did no restrict growth when supplied at the same rate There was a highly significant correlation between Zn applied and taken up. Both DTPA-TEA and Mehlich's solution estimated equally well residual Zn in the soil. The two insoluble sources left in the soil a content of available Zn roughly equal to that found in the intermediate level of sulphate addition. Attention should be drawn to the risk of inducing zinc toxicity when soluble sources are used in sandy soils similar to that employed in the present experiment.Em um solo LEa fase cerrado com 0,3 ppm de Zn disponível (Mehlich) foi avaliada a eficiência relativa do sulfato de zinco, óxido de zinco e frita FTE Br-12 como fontes do elemento para o milho, em condições de casa de vegetação. Foram usados os seguintes níveis, além de uma testemunha sem o micronutriente: sulfato - 0,0; 0,5; 1,0 e 1,5 ppm de Zn; óxido e frita - 1,0 ppm Zn. Verificou-se que o milho respondeu diferentemente às fontes: o sulfato em dose maior que 1,0 ppm Zn, mostrou-se tóxico; além de eficientes no fornecimento de Zn, o óxido e a frita não mostraram tendência para toxidez; houve correlação altamente significativa entre Zn aplicado e absorvido. O teor de Zn residual foi determinado usando-se DTPA e o extrator de Mehlich; houve correlação positiva entre osteores extraídos pelas duas soluções; a solução de duplo ácico forneceu valores maiores; as duas fontes insolúveis deixaram no solo níveis de Zn equivalentes aproximadamente aos encontrados com a dose menor de sulfato. Os níveis de Zn no solo depois da colheita associados à maior produção de matéria seca foram 1,5 e 1,3 ppm, respectivamente para o extrator duplo ácido e para o DTPA-TEA

Phenotypic spectrum in osteogenesis imperfecta due to mutations in TMEM38B: unravelling a complex cellular defect.

Context: Recessive mutations in TMEM38B cause type XIV osteogenesis imperfecta (OI) by dysregulating intracellular calcium flux. Objectives: Clinical and bone material phenotype description and osteoblast differentiation studies. Design and Setting: Natural history study in paediatric research centres. Patients: Eight patients with type XIV OI. Main Outcome Measures: Clinical examinations included: bone mineral density, radiographs, echocardiography and muscle biopsy. Bone biopsy samples (n=3) were analysed using histomorphometry, quantitative backscattered electron microscopy and Raman microspectroscopy. Cellular differentiation studies were performed on proband and control osteoblasts and normal murine osteoclasts. Results: The clinical phenotype of type XIV OI ranges from asymptomatic to severe. Previously unreported features include vertebral fractures, periosteal cloaking, coxa vara and extraskeletal features (muscular hypotonia, cardiac abnormalities). Proband L1-L4 bone density Z-score was reduced (median -3.3 [range -4.77 to +0.1; n=7]), and increased by +1.7 (1.17 to 3.0; n=3) following bisphosphonate therapy. TMEM38B mutant bone has reduced trabecular bone volume, osteoblast and particularly osteoclast numbers, with >80% reduction in bone resorption. Bone matrix mineralization is normal and nanoporosity low. We demonstrate a complex osteoblast differentiation defect with decreased expression of early markers and increased late and mineralization-related markers. Predominance of TRIC-B over TRIC-A expression in murine osteoclasts supports an intrinsic osteoclast defect underlying low bone turnover. Conclusions: OI type XIV has a bone histology, matrix mineralization and osteoblast differentiation pattern that is distinct from OI with collagen defects. Probands are responsive to bisphosphonates and some show muscular and cardiovascular features possibly related to intracellular calcium flux abnormalities

Perturbations for transient acceleration

According to the standard $\Lambda$CDM model, the accelerated expansion of the Universe will go on forever. Motivated by recent observational results, we explore the possibility of a finite phase of acceleration which asymptotically approaches another period of decelerated expansion. Extending an earlier study on a corresponding homogeneous and isotropic dynamics, in which interactions between dark matter and dark energy are crucial, the present paper also investigates the dynamics of the matter perturbations both on the Newtonian and GR levels and quantifies the potential relevance of perturbations of the dark-energy component. In the background, the model is tested against the Supernova type Ia (SNIa) data of the Constitution set and on the perturbative level against growth rate data and the data of the 2dFGRS project. Our results indicate, that a transient phase of accelerated expansion is not excluded by current observations.Comment: 31 pages, 10 figures, 2 tables, material and references adde

Estudos sobre a nutrição mineral do arroz: XXI - efeito das deficiências e excessos minerais na atividade da redútase de nitrato foliar e no teor de proteina dos grãos (nota prévia)

Rice plants, varieties IAC-164 and IAC-165 weree grown in number 2 Hoagland's solution, full strength, and with excess of Al and Cl. Nitrate reductase (RNO3) activity was assayed in the leaves one month before harvesting. When the grains were already dry, plants were harvested, the mineral contents of the organs was determined, and crude protein in the grains was also determined (semi micro Kjeldahl). Statistical analyses of the data thus obtained showed that enzymatic activity decreased when the plants were deficient in N, P, and K, as well as when the plants were deficient in N, P, and K, as well as when they had excess Al and Cl. Sulfur deficiency depressed RNO3 activity in variety IAC-164 only. Lack of Mg had the same effect in variety IAC-165. Crude protein in the grains decreased due to lack of N, P, Cu, and S, and to excess both of Al and Cl. In both varieties, however, the deficiencies of K and Mg had apparently the opposite effect. By putting together data from all treatments (except -K and -Mg) a positive correlation between leaf RNO3 activity and grain protein was found to exist.Plantas de arroz das variedades IAC-164 e IAC-165 foram cultivadas em solução nutritiva (nº 2 de Hoagland), completa com deficiência de macronutrientes e de B, Cu e Zn e com excesso de Al e Cl. No fim do ciclo, foi determinada a atividade da redútase de nitrato (RNO3) nas folhas, e após a maturação, foi determinado o teor de proteína bruta dos grãos. Nas duas variedades verificou-se que a atividade enzimática foi diminuída pelas deficiências de N, P, K e pela toxidez de Al e Cl; na IAC-164 a carência de S teve o mesmo efeito depressivo; na IAC-I65, além do efeito mencionado, houve o da falta de Mg. O teor de proteína bruta nos grãos diminuiu com as deficiências de N, P, Se Cu e com a toxidez de Al; aumentou aparentemente nos tratamentos com deficiência de K e Mg. Foi encontrada correlação entre atividade de RNO3 e teor proteico dos grãos quando os dados relativos aos tratamentos -K e -Mg não foram considerados

A general mechanism for controlling thin film structures in all-conjugated block copolymer : fullerene blends

Block copolymers have the potential to self-assemble into thermodynamically stable nanostructures that are desirable for plastic electronic materials with prolonged lifetimes. Fulfillment of this potential requires the simultaneous optimisation of the spatial organisation and phase behaviour of heterogeneous thin films at the nanoscale. We demonstrate the controlled assembly of an all-conjugated diblock copolymer blended with fullerene. The crystallinity, nanophase separated morphology, and microscopic features are characterised for blends of poly(3-hexylthiophene-block-3-(2-ethylhexyl) thiophene) (P3HT-b-P3EHT) and phenyl-C61-butyric acid methyl ester (PCBM), with PCBM fractions varying from 0–65 wt%. We find that PCBM induces the P3HT block to crystallise, causing nanophase separation of the block copolymer. Resulting nanostructures range from ordered (lamellae) to disordered, depending on the amount of PCBM. We identify the key design parameters and propose a general mechanism for controlling thin film structure and crystallinity during the processing of semicrystalline block copolymers