Quantum chemical properties used in structure-activity relationship studies

In this work we show that structure-activity relationship studies are of great importance in modern chemistry and biochemistry. In order to obtain a significant correlation, it is crucial that appropriate descriptors be employed. Thus, quantum chemical calculations are an attractive source of new molecular descriptors which can, in principle, express all the electronic and geometric properties of molecules and their interactions with the biological receptor.CNPqCoordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)FAPES

Two- and Three-Dimensional Quantitative Structure-Activity Relationships Studies on a Series of Liver X Receptor Ligands

Liver X receptor (LXR) is an attractive drug target for the development of novel therapeutic agents for the treatment of dyslipidaemia and cholestasis. In the present work, comparative molecular field analysis (CoMFA) and hologram quantitative structure-activity relationship (HQSAR) studies were conducted on a series of potent LXR ligands. Significant correlation coefficients (CoMFA, r2 = 0.98 and q2 = 0.69; HQSAR, r2 = 0.99 and q2 = 0.85) were obtained, indicating the potential of the models for untested compounds. The models were then used to predict the potency of an external test set, and the predicted values obtained from the 2D and 3D models were in good agreement with the experimental results. The final QSAR models, along with the information obtained from 3D steric and electrostatic contour maps and 2D contribution maps should be useful for the design of novel LXR ligands having improved potency

Photophysical properties and quantum chemical studies of poly(2,7-9,9'-dihexylfluorene-dyil)

This work reports the photophysical properties (excitation and fluorescence spectra, fluorescence quantum yield, fluorescence lifetimes) of the poly(2,7-9,9'-dihexylfluorene-dyil) in dilute solutions of four solvents (toluene, tetrahydrofuran, chloroform and ethyl acetate) as well as the properties in solid state. Photoluminescence showed spectra characteristic of disordered α-backbone chain conformation. Simulation of the electronic absorption spectra of oligomers containing 1 to 11 mers showed that the critical conjugation length is between 6 and 7 mers. We also estimated the theoretical dipole moments which indicated that a coil conformation is formed with 8 repeating units per turn. We also showed that some energy transfer process appears in solid state which decreases the emission lifetime. Furthermore, based on luminescent response of the systems herein studied and electroluminescent behavior reported on literature, both photo and electroluminescence emissions arise from the same emissive units.Este trabalho descreve as propriedades fotofísicas (espectros de excitação e de fluorescência, rendimento quântico e tempo de meia-vida de fluorescência) do poli(2,7-9,9'diexil-fluoreno-diil) em soluções diluídas, de quatro solventes (tolueno, tetraidrofurano, clorofórmio e acetato de etila) e no estado sólido. Os espectros de fotoluminescência são característicos da conformação desordenada da cadeia principal, denominada forma α. Espectros eletrônicos de absorção foram simulados para oligômeros de 1 a 11 meros, indicando que o comprimento crítico de conjugação está entre 6 e 7 meros. Os valores teóricos do momento de dipolo mostraram que a conformação helicoidal formada se repete a cada 8 unidades por volta. Mostra-se ainda que no estado sólido ocorrem processos de transferência de energia que levam a uma diminuição do tempo de meia-vida de fluorescência. Com base nos espectros obtidos, pode-se concluir que a fotoluminescência e a eletroluminescência descrita na literatura são provenientes das mesmas unidades emissoras.FAPESPCNPqUNICAMP - FAEPEXCoordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)MCT Ministério de Ciência e Tecnologia - IMMP/PADC

Photophysical properties and quantum chemical studies of poly(2,7-9,9'-dihexylfluorene-dyil)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)This work reports the photophysical properties (excitation and fluorescence spectra, fluorescence quantum yield, fluorescence lifetimes) of the poly(2,7-9,9'-dihexylfluorene-dyil) in dilute solutions of four solvents (toluene, tetrahydrofuran, chloroform and ethyl acetate) as well as the properties in solid state. Photoluminescence showed spectra characteristic of disordered α-backbone chain conformation. Simulation of the electronic absorption spectra of oligomers containing 1 to 11 mers showed that the critical conjugation length is between 6 and 7 mers. We also estimated the theoretical dipole moments which indicated that a coil conformation is formed with 8 repeating units per turn. We also showed that some energy transfer process appears in solid state which decreases the emission lifetime. Furthermore, based on luminescent response of the systems herein studied and electroluminescent behavior reported on literature, both photo and electroluminescence emissions arise from the same emissive units.Este trabalho descreve as propriedades fotofísicas (espectros de excitação e de fluorescência, rendimento quântico e tempo de meia-vida de fluorescência) do poli(2,7-9,9'diexil-fluoreno-diil) em soluções diluídas, de quatro solventes (tolueno, tetraidrofurano, clorofórmio e acetato de etila) e no estado sólido. Os espectros de fotoluminescência são característicos da conformação desordenada da cadeia principal, denominada forma α. Espectros eletrônicos de absorção foram simulados para oligômeros de 1 a 11 meros, indicando que o comprimento crítico de conjugação está entre 6 e 7 meros. Os valores teóricos do momento de dipolo mostraram que a conformação helicoidal formada se repete a cada 8 unidades por volta. Mostra-se ainda que no estado sólido ocorrem processos de transferência de energia que levam a uma diminuição do tempo de meia-vida de fluorescência. Com base nos espectros obtidos, pode-se concluir que a fotoluminescência e a eletroluminescência descrita na literatura são provenientes das mesmas unidades emissoras.201160166Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)UNICAMP - FAEPEXCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)MCT Ministério de Ciência e Tecnologia - IMMP/PADCTFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)FAPESP_BrasilCAPES_BrasilMinisterio_Ciencia_Tecnologia_BrasilCNPq_BrasilUNICAMP_Brasi

Photophysical properties and quantum chemical studies of poly(2,7-9,9'-dihexylfluorene-dyil)

This work reports the photophysical properties (excitation and fluorescence spectra, fluorescence quantum yield, fluorescence lifetimes) of the poly(2,7-9,9'-dihexylfluorene-dyil) in dilute solutions of four solvents (toluene, tetrahydrofuran, chloroform and ethyl acetate) as well as the properties in solid state. Photoluminescence showed spectra characteristic of disordered α-backbone chain conformation. Simulation of the electronic absorption spectra of oligomers containing 1 to 11 mers showed that the critical conjugation length is between 6 and 7 mers. We also estimated the theoretical dipole moments which indicated that a coil conformation is formed with 8 repeating units per turn. We also showed that some energy transfer process appears in solid state which decreases the emission lifetime. Furthermore, based on luminescent response of the systems herein studied and electroluminescent behavior reported on literature, both photo and electroluminescence emissions arise from the same emissive units201160166CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPSem informaçãoSem informaçãoSem informaçãoEste trabalho descreve as propriedades fotofísicas (espectros de excitação e de fluorescência, rendimento quântico e tempo de meia-vida de fluorescência) do poli(2,7-9,9'diexil-fluoreno-diil) em soluções diluídas, de quatro solventes (tolueno, tetraidrofurano, clorofórmio e acetato de etila) e no estado sólido. Os espectros de fotoluminescência são característicos da conformação desordenada da cadeia principal, denominada forma α. Espectros eletrônicos de absorção foram simulados para oligômeros de 1 a 11 meros, indicando que o comprimento crítico de conjugação está entre 6 e 7 meros. Os valores teóricos do momento de dipolo mostraram que a conformação helicoidal formada se repete a cada 8 unidades por volta. Mostra-se ainda que no estado sólido ocorrem processos de transferência de energia que levam a uma diminuição do tempo de meia-vida de fluorescência. Com base nos espectros obtidos, pode-se concluir que a fotoluminescência e a eletroluminescência descrita na literatura são provenientes das mesmas unidades emissora

Heterogeneous Multi-Robot Collaboration for Coverage Path Planning in Partially Known Dynamic Environments

This research presents a cooperation strategy for a heterogeneous group of robots that comprises two Unmanned Aerial Vehicles (UAVs) and one Unmanned Ground Vehicles (UGVs) to perform tasks in dynamic scenarios. This paper defines specific roles for the UAVs and UGV within the framework to address challenges like partially known terrains and dynamic obstacles. The UAVs are focused on aerial inspections and mapping, while UGV conducts ground-level inspections. In addition, the UAVs can return and land at the UGV base, in case of a low battery level, to perform hot swapping so as not to interrupt the inspection process. This research mainly emphasizes developing a robust Coverage Path Planning (CPP) algorithm that dynamically adapts paths to avoid collisions and ensure efficient coverage. The Wavefront algorithm was selected for the two-dimensional offline CPP. All robots must follow a predefined path generated by the offline CPP. The study also integrates advanced technologies like Neural Networks (NN) and Deep Reinforcement Learning (DRL) for adaptive path planning for both robots to enable real-time responses to dynamic obstacles. Extensive simulations using a Robot Operating System (ROS) and Gazebo platforms were conducted to validate the approach considering specific real-world situations, that is, an electrical substation, in order to demonstrate its functionality in addressing challenges in dynamic environments and advancing the field of autonomous robots.The authors also would like to thank their home Institute, CEFET/RJ, the federal Brazilian research agencies CAPES (code 001) and CNPq, and the Rio de Janeiro research agency, FAPERJ, for supporting this work.info:eu-repo/semantics/publishedVersio

Physical evaluation on tomatoes cv. 'Romana' during postharvest handling

Tomato postharvest losses are very high in Brazil and the goal of this research was to evaluate the effect of handling and the transport of tomato fruits, cultivar Romana on the steps of harvesting, weight and transportation to the packinghouse, pointing some critical points. Tomatoes were harvested at plastic boxes, weighted and shipped to a packinghouse. Fruits taken directly from the plant were determined as reference. The parameters evaluated were weight loss and mechanical injury and tomato physical quality after storage during 21 days. It was observed an increasing on the weight loss, external damage, and postharvest losses, after storage. Handling and transportation were the cause of an increase in 6.6% in external damage and 1.93% of weight loss after storage, when comparing harvested fruits and fruits evaluated on the packing-house. The main reason for postharvest losses was due to mechanical injury caused during transportation mainly due to the compressure force among fruits and against the plastic boxes.As perdas na pós-colheita para tomate de mesa são altas, e esta pesquisa teve como objetivo quantificá-las, avaliando-se o efeito do manuseio e transporte na qualidade física dos frutos, cultivar Romana, nas etapas de colheita, pesagem e transporte para o galpão de beneficiamento. Tomates foram colhidos em caixas plásticas de colheita, transportados para um ponto de pesagem e, em seguida, enviados para um galpão de beneficiamento e classificação. Utilizaram-se como testemunha frutos retirados diretamente da planta. Os parâmetros observados foram: perda de peso e incidência de danos físicos originados em cada etapa, avaliando-se a aparência externa dos frutos após armazenamento por 21 dias. Observou-se aumento progressivo na perda de peso e incidência de danos físicos, bem como nas perdas pós-colheita após armazenamento. Comparando-se frutos avaliados na colheita e amostrados no galpão de beneficiamento, notou-se que o manuseio e o transporte foram responsáveis por aumento de 6,6% na incidência de danos físicos e 1,93% na perda de peso após armazenamento. As maiores percentagens de frutos descartados foram observadas durante o transporte em caixas plásticas, devido a danos físicos superficiais causados, principalmente, pela compressão de um fruto no outro.321327Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP

Barragem subterrânea: água para produção de alimentos.

A água é um bem precioso e insubstituível. É um recurso natural fundamental para as diferentes atividades humanas e para a vida na terra, propiciando ao homem qualidade de vida, por meio de seu uso na produção de alimentos para abastecimento das populações, na irrigação e na produção de energia, entre outros

Numerical benchmark campaign of cost action tu1404 – microstructural modelling

This paper presents the results of the numerical benchmark campaign on modelling of hydration and microstructure development of cementitious materials. This numerical benchmark was performed in the scope of COST Action TU1404 “Towards the next generation of standards for service life of cement-based materials and structures”. Seven modelling groups took part in the campaign applying different models for prediction of mechanical properties (elastic moduli or compressive strength) in cement pastes and mortars. The simulations were based on published experimental data. The experimental data (both input and results used for validation) were open to the participants. The purpose of the benchmark campaign was to identify the needs of different models in terms of input experimental data, verify predictive potential of the models and finally to provide reference cases for new models in the future. The results of the benchmark show that a relatively high scatter in the predictions can arise between different models, in particular at early ages (e.g. elastic Young’s modulus predicted at 1 d in the range 6-20 GPa), while it reduces at later age, providing relatively good agreement with experimental data. Even though the input data was based on a single experimental dataset, the large differences between the results of the different models were found to be caused by distinct assumed properties for the individual phases at the microstructural level, mainly because of the scatter in the nanoindentation-derived properties of the C-S-H phase.</jats:p