RESUMO

The Discretizable Molecular Distance Geometry Problem (DMDGP) plays a key role in the construction of three-dimensional molecular structures from interatomic distances acquired through nuclear magnetic resonance (NMR) spectroscopy, with the primary objective of validating a sequence of distance constraints related to NMR data. This article addresses the escalating complexity of the DMDGP encountered with larger and more flexible molecules by introducing a novel strategy via the Molecular Ordered Covering Problem, which optimizes the ordering of distance constraints to improve computational efficiency in DMDGP resolution. This approach utilizes a specialized Branch-and-Bound (BB) algorithm, tested on both synthetic and actual protein structures from the protein data bank. Our analysis demonstrates the efficacy of the previously proposed greedy heuristic in managing complex molecular scenarios, highlighting the BB algorithm's utility as a validation mechanism. This research contributes to ongoing efforts in molecular structure analysis, with possible implications for areas such as protein folding, drug design, and molecular modeling.

RESUMO

Due to the role of loops in protein function, loop modeling is an important problem in computational biology. We present a new approach to loop modeling based on a combinatorial version of distance geometry, where the search space of the associated problem is represented by a binary tree and a branch-and-prune method is defined to explore it, following an atomic ordering previously given. This ordering is used to calculate the coordinates of atoms from the positions of its predecessors. In addition to the theoretical development, computational results are presented to illustrate the advantage of the proposed method, compared with another approach of the literature. Our algorithm is freely available at https://github.com/michaelsouza/bpl.

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RESUMO

An important concern with the use of genetically modified (GM) plants expressing Bacillus thuringiensis (Bt) insecticidal toxins is the deleterious effect on non-target organisms. The predatory stink bug Podisus nigrispinus (Dallas) (Hemiptera: Pentatomidae) is used in biological control programs and may be exposed to Bt toxins. This study evaluated the indirect effects of different Cry proteins on P. nigrispinus with the prey Spodoptera frugiperda (J.E. Smith, 1797) (Lepidoptera: Noctuidae), fed on simple or pyramided Bt maize genotypes. The experiment was carried out in a completely randomized design with three treatments: i) Isohybrid (not Bt), ii) Herculex® (transgenic maize encoding Cry1F protein) and iii) PowerCore® (pyramidal transgenic maize encoding the Cry1F, Cry1A.105, and Cry2Ab2 proteins), which were used to feed S. frugiperda for 48 h. The caterpillars were used as prey by P. nigrispinus females. We evaluated the presence of Cry proteins, consumed prey biomass (predation), oviposition period, number of postures, number of eggs, number of eggs per posture, number of nymphs, egg viability, embryonic period, female longevity and development, and survival rates of immature. The results show that different Cry proteins move through the food chain of P. nigrispinus and provide evidence that the ingestion of three different proteins does not lead to unexpected synergistic effects. However, Cry toxins promoted histopathological changes in midgut cells of P. nigrispinus.

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RESUMO

The microlepidoptera, Bedellia somnulentella (Zeller), is an important pest of sweetpotato, Ipomoea batatas (L.) Lam. Damage by B. somnulentella occurs in the larval stage and when consuming the foliar mesophyll of I. batatas make the leaves brown, wrinkled, and reducing the photosynthetic area and the yield. The detection and management of this pest depends on knowing its biological cycle and identifying its natural enemies. The objectives of this study were to determine the life history of B. somnulentella feeding on I. batatas leaves and to survey parasitoids of this pest in the field. The duration and viability of B. somnulentella egg, larva, prepupa, pupa, and adult stages were evaluated under laboratory conditions. Cephalic capsule width was measured to determine the number of B. somnulentella instars, based on the Dyar rule and analyzed by the Akaike statistical model (AIC). The developmental period of B. somnulentella was 32.5 ± 0. 21 d with a viability of 75, 84, 100, and 84% for the egg, larva, prepupa, and pupa stages, respectively. The identification of this pest on the plants is possible from the third instar and in the pupal and adult stages. The parasitoid Conura sp. (Hymenoptera: Chalcididae) was identified parasitizing pupae of B. somnulentella and could be considered a potential natural enemy for the integrated management of this pest.

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O objetivo do presente estudo foi avaliar o efeito de diferentes formas de entrada de água em tanques retangulares na produção de pós-larvas de tilápia do Nilo em sistema de recirculação. 720 animais com peso de 0,02 g e comprimento de 12.52 mm foram distribuídos em 12 tanques retangulares, com relação de comprimento/largura de 1,20 e vazão de entrada de água de 3,2 vezes o volume útil dos tanques. Os tratamentos consistiram em três designs de entrada de água: superior, única vertical submersa e dupla vertical submersa, com quatro repetições cada. Foram avaliados o desempenho produtivo (peso e comprimento final, taxa de crescimento específico, fator de condição e sobrevivência) e a qualidade de água (pH, oxigênio dissolvido, temperatura, sólidos dissolvidose condutividade elétrica). O oxigênio dissolvido foi avaliado nas quatro extremidades e ao centro de cada tanque para verificar a existência de zonas mortas. Além disso, foi verificado a concentração de sólidos suspensos, 30 minutos após o arraçoamento aos 21 dias de estudo. O design de entrada de água não influenciou no desempenho produtivo e nos parâmetros gerais de qualidade de água (p>0,05). Não houve diferença na concentração de oxigênio dissolvido dentro do tanque do mesmo tratamento, indicando que não houve formação de zonas mortas (p>0,05). Houve diferença na concentração de oxigênio dissolvido nas extremidades e no centro dos tanques, devido aos tratamentos, onde os menores valores foram verificados para os tanques com entrada de água única vertical submersa (p<0,05). Os tanques com dupla entrada vertical submersa apresentaram menor concentração de sólidos suspensos, em comparação aos demais tratamentos (p<0,05). Dessa forma, não é indicado a utilização de entrada única vertical submersa e como nãohouve influência negativa no desempenho produtivo e qualidade de água, é possível produzir pós-larvas de tilápia do Nilo com entrada de água superior.

The aim of the present study was to evaluate the effect of the water inlet design in rectangular tanks, on the water quality and productive performance of Nile tilapia post-larvae. 720 animals weighing 0.02 g and 12.52 mm in length were distributed in 12 rectangular tanks, with a length/width ratio of 1.20 and a water inlet flow of 3.2 times the useful volume of the tanks. The treatments consisted of three water inlet designs: upper, single vertical submerged, and double vertical submerged, distributed in four replicates each. Productive performance (weight and final length, specific growth rate, condition factor and survival) and water quality (pH, dissolved oxygen, temperature, dissolved solids and electrical conductivity) parameter were evaluated. Dissolved oxygen was evaluated at the four ends and center of each tank to check for dead zones. In addition, the suspended solids concentration was evaluated 30 minutes after feeding at 21 days of study. The water inlet design did not influence theproductive performance and the general parameter of water quality (p>0.05). There was no difference in the concentration of dissolved oxygen within the tank for each treatment, which indicates that there was no formation of dead zones (p>0.05). There wasa difference in the concentration of dissolved oxygen in the extremities and the center of the tanks due to the treatments, where the lowest values were verifies for the tanks with submerged vertical water inlet (p<0.05). The tanks with submerged verticaldouble inlets showed a lower concentration of suspended solids, compared to the other treatments (p<0.05). Thus, the use of a single vertical submerged inlet is not indicated and there was no negative influence on production performance and water quality,it is possible to produce Nile tilapia post-larvae with upper water inlet.

Assuntos

RESUMO

O objetivo do presente estudo foi avaliar o efeito de diferentes formas de entrada de água em tanques retangulares na produção de pós-larvas de tilápia do Nilo em sistema de recirculação. 720 animais com peso de 0,02 g e comprimento de 12.52 mm foram distribuídos em 12 tanques retangulares, com relação de comprimento/largura de 1,20 e vazão de entrada de água de 3,2 vezes o volume útil dos tanques. Os tratamentos consistiram em três designs de entrada de água: superior, única vertical submersa e dupla vertical submersa, com quatro repetições cada. Foram avaliados o desempenho produtivo (peso e comprimento final, taxa de crescimento específico, fator de condição e sobrevivência) e a qualidade de água (pH, oxigênio dissolvido, temperatura, sólidos dissolvidose condutividade elétrica). O oxigênio dissolvido foi avaliado nas quatro extremidades e ao centro de cada tanque para verificar a existência de zonas mortas. Além disso, foi verificado a concentração de sólidos suspensos, 30 minutos após o arraçoamento aos 21 dias de estudo. O design de entrada de água não influenciou no desempenho produtivo e nos parâmetros gerais de qualidade de água (p>0,05). Não houve diferença na concentração de oxigênio dissolvido dentro do tanque do mesmo tratamento, indicando que não houve formação de zonas mortas (p>0,05). Houve diferença na concentração de oxigênio dissolvido nas extremidades e no centro dos tanques, devido aos tratamentos, onde os menores valores foram verificados para os tanques com entrada de água única vertical submersa (p<0,05). Os tanques com dupla entrada vertical submersa apresentaram menor concentração de sólidos suspensos, em comparação aos demais tratamentos (p<0,05). Dessa forma, não é indicado a utilização de entrada única vertical submersa e como nãohouve influência negativa no desempenho produtivo e qualidade de água, é possível produzir pós-larvas de tilápia do Nilo com entrada de água superior.(AU)

The aim of the present study was to evaluate the effect of the water inlet design in rectangular tanks, on the water quality and productive performance of Nile tilapia post-larvae. 720 animals weighing 0.02 g and 12.52 mm in length were distributed in 12 rectangular tanks, with a length/width ratio of 1.20 and a water inlet flow of 3.2 times the useful volume of the tanks. The treatments consisted of three water inlet designs: upper, single vertical submerged, and double vertical submerged, distributed in four replicates each. Productive performance (weight and final length, specific growth rate, condition factor and survival) and water quality (pH, dissolved oxygen, temperature, dissolved solids and electrical conductivity) parameter were evaluated. Dissolved oxygen was evaluated at the four ends and center of each tank to check for dead zones. In addition, the suspended solids concentration was evaluated 30 minutes after feeding at 21 days of study. The water inlet design did not influence theproductive performance and the general parameter of water quality (p>0.05). There was no difference in the concentration of dissolved oxygen within the tank for each treatment, which indicates that there was no formation of dead zones (p>0.05). There wasa difference in the concentration of dissolved oxygen in the extremities and the center of the tanks due to the treatments, where the lowest values were verifies for the tanks with submerged vertical water inlet (p<0.05). The tanks with submerged verticaldouble inlets showed a lower concentration of suspended solids, compared to the other treatments (p<0.05). Thus, the use of a single vertical submerged inlet is not indicated and there was no negative influence on production performance and water quality,it is possible to produce Nile tilapia post-larvae with upper water inlet.(AU)

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RESUMO

The present study intends to assess the metal pollution of a eutrophic coastal lagoon, analyzing the long-term and actual metal content in surface sediments, suspended particles, aquatic macrophyte and fish species, and the loads emitted from natural processes and anthropogenic sources, including the relative emission of domestic untreated sewage. Distribution indicated contamination of suspended particles with Cd and the predominance of Pb in the bioavailable form in surface sediments which may explain Cd and Pb contamination in fish. Domestic untreated sewage was an important source of Cu and due to the lagoon's management, this source may be increasing the metal content in the lagoon's surface sediments. Soil loss, atmospheric deposition and solid waste disposal also contributed to metal inputs to the lagoon. Extensive contamination has been prevented by the lagoon's management such as sandbar opening. Metal retention within the watershed soils reduce the effective metal transference and lagoon pollution.

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RESUMO

We present a new iterative algorithm for the molecular distance geometry problem with inaccurate and sparse data, which is based on the solution of linear systems, maximum cliques, and a minimization of nonlinear least-squares function. Computational results with real protein structures are presented in order to validate our approach.

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