Beyond the shortest path: the path length index as a distribution

The traditional complex network approach considers only the shortest paths from one node to another, not taking into account several other possible paths. This limitation is significant, for example, in urban mobility studies. In this short report, as the first steps, we present an exhaustive approach to address that problem and show we can go beyond the shortest path, but we do not need to go so far: we present an interactive procedure and an early stop possibility. After presenting some fundamental concepts in graph theory, we presented an analytical solution for the problem of counting the number of possible paths between two nodes in complete graphs, and a depth-limited approach to get all possible paths between each pair of nodes in a general graph (an NP-hard problem). We do not collapse the distribution of path lengths between a pair of nodes into a scalar number, we look at the distribution itself - taking all paths up to a pre-defined path length (considering a truncated distribution), and show the impact of that approach on the most straightforward distance-based graph index: the walk/path length

Structure-based drug design studies on a series of aldolase inhibitors

Human African trypanosomiasis, also known as sleeping sickness, is a major cause of death in Africa, and for which there are no safe and effective treatments available. The enzyme aldolase from Trypanosoma brucei is an attractive, validated target for drug development. A series of alkyl‑glycolamido and alkyl-monoglycolate derivatives was studied employing a combination of drug design approaches. Three-dimensional quantitative structure-activity relationships (3D QSAR) models were generated using the comparative molecular field analysis (CoMFA). Significant results were obtained for the best QSAR model (r2 = 0.95, non-cross-validated correlation coefficient, and q2 = 0.80, cross-validated correlation coefficient), indicating its predictive ability for untested compounds. The model was then used to predict values of the dependent variables (pKi) of an external test set,the predicted values were in good agreement with the experimental results. The integration of 3D QSAR, molecular docking and molecular dynamics simulations provided further insight into the structural basis for selective inhibition of the target enzyme.FAPESPCNP

Bulbos úmidos a partir da irrigação por gotejamento subsuperficial com água de abastecimento e efluente de esgoto tratado

The use of treated sewage effluent (TSE) combined with the subsurface drip irrigation (SDI) method in agriculture can decrease the costs of agricultural production, in attempts to fertigate crops more efficiently. In this study it was compared the dimensions of the wet bulb formed by the application of TSE and municipal water supply (MWS) in an Oxisoil. We have evaluated the effect of water quality and discharge between drippers used in sugarcane crop. Three trenches were opened and 21 three-rod TDR probes were setup in a mesh and a dripper was buried at 0.30 m, for each constant discharge of 1.0 L h-1and 1.6 L h-1. Comparing results from different wetted soil profiles it was observed that the vertical and horizontal dimensions of the wet bulb are similar for both MWS and TSE, being peculiars according to the discharges used and volume applied. Regardless the water quality, an increase of 60% in discharge decreased the deepest infiltration.352242253O uso de efluente de esgoto tratado (EET), combinado com o método de irrigação por gotejamento subsuperfical (IGS) na agricultura, pode reduzir os custos de produção agrícola, fertirrigando de maneira eficiente as culturas. Neste artigo, compararam-se as dimensões do bulbo úmido formado pela aplicação de EET e água de abastecimento municipal (AAM), em um Latossolo Vermelho distroférrico. Avaliou-se o efeito da qualidade da água e da vazão entre gotejadores utilizados na cultura da cana-de-açúcar. Três trincheiras foram abertas e 21 sondas de TDR com três hastes foram instaladas em malha, e um gotejador foi enterrado a 0,30 m, para cada vazão constante de 1,0 Lh-1 e 1,6 Lh-1. Comparando os resultados de diferentes perfis de umidade do solo, sugere-se que as dimensões vertical e horizontal do bulbo úmido sejam similares para a AAM e para o EET, sendo peculiares de acordo com as vazões utilizadas e o volume aplicado. Independentemente da qualidade da água, o aumento de 60% na vazão reduziu a infiltração em profundidade

Processing and Properties of Plastic Lumber

Plastic residue can be processed into composites using wood flour, mineral fillers, plant or synthetic fibers to obtain plastic lumber, a substitute material for natural wood. The composition and processing conditions are largely responsible for the final characteristics of the plastic lumber. Factors such as density, particle size and moisture content in the material to be processed require extruders with specific technical characteristics, in order to reduce the residence time of the plastic inside the equipment, maintain a constant feed rate and ensure good degassing and homogenization of the components. The composites can be manufactured using single-screw, co- or counter-rotating conical or parallel twin-screw extruders. Plastic lumber exhibits different physical and mechanical properties from natural wood, including lower stiffness (elastic modulus) and superior weathering resistance

Cationic Gold(I) Diarylallenylidene Complexes:Bonding Features and Ligand Effects

Using computational approaches, we qualitatively and quantitatively assess the bonding components of a series of experimentally characterized Au(I) diarylallenylidene complexes (N.Kim, R.A.Widenhoefer, Angew. Chem. Int. Ed. 2018, 57, 4722-4726). Our results clearly demonstrate that Au(I) engages only weakly in pi-backbonding, which is, however, a tunable bonding component. Computationally identified trends in bonding are clearly correlated with the substitution patterns of the aryl substituents in the Au(I) diarylallenylidene complexes and good agreement is found with the previously reported experimental data, such as IR spectra, C-13 NMR chemical shifts and rates of decomposition together with their corresponding barrier heights, further substantiating the computational findings. The description of the bonding patterns in these complexes allow predictions of their spectroscopic features, their reactivity and stability

TOR as a regulatory target in Rhipicephalus microplus embryogenesis

Embryogenesis is a metabolically intensive process carried out under tightly controlled conditions. The insulin signaling pathway regulates glucose homeostasis and is essential for reproduction in metazoan model species. Three key targets are part of this signaling pathway: protein kinase B (PKB, or AKT), glycogen synthase kinase 3 (GSK-3), and target of rapamycin (TOR). While the role of AKT and GSK-3 has been investigated during tick embryonic development, the role of TOR remains unknown. In this study, TOR and two other downstream effectors, namely S6 kinase (S6K) and eukaryotic translation initiation factor 4E-binding protein 1 (4E-BP1), were investigated in in vitro studies using the tick embryonic cell line BME26. First, we show that exogenous insulin can stimulate TOR transcription. Second, TOR chemical inhibition led to a decrease in BME26 cell viability, loss of membrane integrity, and downregulation of S6K and 4E-BP1 transcription. Conversely, treating BME26 cells with chemical inhibitors of AKT or GSK-3 did not affect S6K and 4E-BP1 transcription, showing that TOR is specifically required to activate its downstream targets. To address the role of TOR in tick reproduction, in vivo studies were performed. Analysis of relative transcription during different stages of tick embryonic development showed different levels of transcription for TOR, and a maternal deposition of S6K and 4E-BP1 transcripts. Injection of TOR double-stranded RNA (dsRNA) into partially fed females led to a slight delay in oviposition, an atypical egg external morphology, decreased vitellin content in eggs, and decreased larval hatching. Taken together, our data show that the TOR signaling pathway is important for tick reproduction, that TOR acts as a regulatory target in Rhipicephalus microplus embryogenesis and represents a promising target for the development of compounds for tick control

Acuidade visual em implantes bilaterais de lentes intra-oculares monofocais e multifocais

OBJETIVO: Comparar a acuidade visual de longe e perto de pacientes submetidos à facoemulsificação binocular não simultânea com implante de lentes multifocais ou monofocais. MÉTODOS: Foram selecionados 20 pacientes com lentes multifocais bilaterais e outros 20 pacientes com lentes monofocais também bilaterais, com acuidade visual sem correção melhor ou igual a 0,63 (20/30), medidos separadamente, nos três primeiros meses de pós-operatório. Foi medida a acuidade visual para longe e perto com e sem correção e testes de sensibilidade ao contraste e ofuscamento. RESULTADOS: A acuidade visual sem correção para longe no grupo das monofocais teve média de 0,82 (DP&plusmn; 0,16) e no grupo das multifocais, 0,94 (DP&plusmn;0,12), valor de p 0,001. Os dois grupos de lentes tiveram visão com correção para longe igual a 1. No grupo das multifocais, 75% tiveram J1 e 100% tiveram J3 ou melhor sem correção. No grupo das lentes monofocais, 10% tiveram J1 e 70% tiveram J3 ou melhor sem correção. Não houve diferença significante na avaliação com o teste de sensibilidade ao contraste entre os grupos pesquisados. No teste de ofuscamento, os dois grupos tiveram redução da visão, que foi mais acentuada no grupo dos pacientes com lentes multifocais. CONCLUSÃO: A acuidade visual para longe com correção nos pacientes com implante multifocal foi semelhante a dos pacientes com implantes monofocais, embora a acuidade visual para perto no grupo em que foi implantado lente multifocal foi bastante superior ao grupo da lente monofocal. A sensibilidade ao contraste manteve-se semelhante nos dois grupos, já o ofuscamento ("glare test") no grupo multifocal foi maior que no grupo monofocal.<br>PURPOSE: To compare distant and near visual acuity between patients submitted to bilateral nonsimultaneous facoemulsification and implantation of multifocal or monofocal intraocular lenses (IOL). METHODS: Twenty patients with bilateral multifocal IOL and 20 patients with monofocal IOL with best corrected visual acuity (BCVA) of 20/30 or better, in separate measurements, within the first 3 months after surgery. Distant and near visual acuities with and without correction, contrast sensitivity and glare test were registered. RESULTS: The uncorrected distant visual acuity of the monofocal group had a mean of 0.82 (SD&plusmn;0.16) and 0.9 (SD &plusmn;0.12) in the multifocal group, p-value 0,001. Both groups had BCVA of 1. In the multifocal group, 75% had Jaegger (J) 1 and 100% had J3 or better for uncorrected near visual acuity (UNVA). In the monofocal group 10% had J1 and 70% had J3 or better for UNVA. There was no significant difference between both groups regarding the contrast sensitivity test. Both groups had vision reduction in the glare test, which was more pronounced in the multifocal group. CONCLUSIONS: The corrected distant visual acuity in the multifocal and monofocal groups showed to be similar, although UNVA in the multifocal group was better than in the monofocal group. The contrast sensitivity test showed similar results in both groups, but the glare test showed more intense discomfort in the multifocal group