Synthesis, characterization and crystal structure of a novel thiocyanate–ruthenium(II) complex

The cis-[Ru(dppb)(Me-bipy)(NCS)₂], dppb = 1,4-bis (diphenylphosphino)butane, Me-bipy = 4,4′-dimethyl-2,2′-bipyridine, and NCS = thiocyanate, was synthesized and characterized by spectroscopic and electrochemical techniques and its structure was determined by crystal X-ray analysis. The crystal structure reveals that the coordination geometry around the Ru(II) center is distorted octahedron where two molecules of thiocyanate are bonded to the ruthenium through nitrogen atom in cis orientation. The half-wave formal potential value E_1/2 = 0.8 V (versus Ag/AgCl) observed is considerable higher than that for the cis-[RuCl₂(dppb)(Me-bipy)] complex, E_1/2 = 0.6 V (versus Ag/AgCl), well illustrating the strong π-acceptor effect the NCS ligand toward the backbonding interaction with the Ru(II) metal center. The MLCT absorption bands of the thiocyanate complex present a higher molar absorptivity (about 12%) compared with the cis-[RuCl₂(dppb)(Me-bipy)] complex, in the same experimental conditions. These properties make the complex potentially promising for the photosensitization process.     

A hybrid dynamic motion prediction method for multibody digital human models based on a motion database and motion knowledge

In this paper, we present a novel method to predict human motion, seeking to combine the advantages of both data-based and knowledge-based motion prediction methods. Our method relies on a database of captured motions for reference and introduces knowledge in the prediction in the form of a motion control law, which is followed while resembling the actually performed reference motion. The prediction is carried out by solving an optimization problem in which the following conditions are imposed to the motion: must fulfill the goals of the task; resemble the reference motion selected from the database; follow a knowledge-based dynamic motion control law; and ensure the dynamic equilibrium of the human model, considering its interactions with the environment. In this work, we apply the proposed method to a database of clutch pedal depression motions, and we present the results for three predictions. The method is validated by comparing the results of the prediction to motions actually performed in similar conditions. The predicted motions closely resemble the motions in the validation database and no significant differences have been noted either in the motion’s kinematics or in the motion’s dynamics.     

A Multi-user Receiver for Inter-Cell Interference Reduction in LTE PUCCH Signaling

In 3rd generation partnership project (3GPP) long term evolution (LTE) systems, when no resources has been assigned in the uplink to a given user equipment (UE), the control information associated with layers 1 and 2 in the protocol stack is conveyed back to the base station through the so-called physical uplink control channel (PUCCH). In PUCCH, the data streams transmitted by multiple UEs are multiplexed in the time-domain and in the frequency-domain with the aid of spreading codes. Although the spreading codes associated with UEs within the same cell can be assumed to be orthogonal, the presence of inter-cell interference (ICI) in multi-cell scenarios severely limits receiver performance. In particular, the Format 1 of PUCCH, which is associated with the transmission of hybrid automatic repeat request acknowledgements (ACK/NACK) and scheduling requests, has a major impact on system performance, since an incorrectly decoded ACK/NACK message may introduce significant delay in data transmission. In this contribution, we propose a new multi-user receiver for ICI reduction in PUCCH LTE that operates both in cooperative and non-cooperative multi-cell architectures. The proposed receiver relies on a constrained tensor modeling of the received signal in PUCCH signaling, and affords an iterative joint channel estimation and symbol detection by simultaneously exploiting the energy of the data symbols and the pilot tones present in PUCCH. The formulation of the proposed algebraic receiver model incorporates symbol-basis hopping and slot-basis hopping signaling schemes, which are interference randomization techniques existing in the 3GPP specifications of LTE system. Computer simulation results show the remarkable performance gains of the proposed receiver compared to the conventional time-frequency decorrelator based receiver.     

Isolation and Characterization of Microsatellite Markers for Passiflora contracta

Passiflora contracta Vitta (Passifloraceae) is an endemic species of the Atlantic Rainforest, one of the most species-rich ecoregions in the world, although extremely endangered. We have developed an enriched microsatellite library in order to fine-scale studies of the genetic structure of P. contracta. Twelve pairs of microsatellite primers were designed, and seven loci were successfully amplified and characterized by genotyping two wild populations of P. contracta. All seven loci were polymorphic, with an average number of alleles found being 4.8 and 5 per population. The cross-species transferability was tested using sister species Passiflora ovalis Vell. Ex Roemer. The development of these markers will contribute to the studies of population genetics in P. contracta as well as future studies concerning diversity patterns in the Atlantic Rainforest, and may also help to establish strategies for the conservation of this species.     

Isolation and characterization of galactomannan from Dimorphandra gardneriana Tul. seeds as a potential guar gum substitute

A galactomannan was obtained from mature seeds of Dimorphandra gardneriana Tul., the plant from which rutin is extracted. The galactomannan extraction was based on manual separation of the endosperm, water dissolution, centrifugation and precipitation with ethanol. The galactomannan yield obtained (31%) was similar to values reported for other Brazilian seeds and to that of guar gum. The polysaccharide from D. gardneriana seeds (GalDG) was characterized by gas–liquid chromatography (GLC), gel permeation chromatography (GPC), rheology and also by ¹³C and ¹H nuclear magnetic resonance (NMR). The monosaccharide composition in weight % was mannose 64.2, galactose 34.7 and glucose 1.1. Small amounts of protein and uronic acid were found, values being 1.75 and 2.8% (w/w), respectively. The mannose/galactose ratio of GalDG (1.84) is similar to values reported for galactomannans extracted from other Brazilian seeds, and is the M/G value closest to that of guar gum (1.6–1.8). The intrinsic viscosity of galactomannan from D. gardneriana (8.7 dL/g), in water at 25 °C, is lower than the [η] value of guar gum, but the absolute viscosity of the GalDG in aqueous solution at concentrations of 0.1 and 1% (w/v) is higher. The aqueous solution at 1% (w/v) behaves as a pseudoplastic fluid, but a Newtonian behavior was noted for the solution at 0.1%. The high average molar masses, M_w of 3.9 × 10⁷ g/mol and M_n of 1.9 × 10⁷ g/mol, determined by GPC are probably due to molecular aggregation. ¹³C and ¹H NMR spectra (DEPT 135 and HSQC) of GalDG solutions in D₂O were recorded. The patterns of mannose substitution in GalDG and guar gum are similar.     

Protein fraction distribution in milling and screened physical fractions of grain amaranth

The purpose of the study was to establish the protein distribution based on solubility in physical fractions of amaranth flour, in particular between the flour from the germ and that from the perisperm. The protein distribution was obtained applying a series of solvents sequentially utilized in the classical methodology of Osborne & Mendel. The sample of A. cruentus weighing 2000 g was divided into 4 subsamples of 500 g each. One was left as the control while the other 3 were ground individually with a mill. Each flour was screened through 18, 20, 30 and 40 mesh screens, so that 5 fractions were obtained from each of the whole grain flours. Samples of each screened fractions were observed by stereoscopy and analyzed for moisture, fat and protein. This characterization suggested that the fraction above the 30 mesh screen and the flour which passed the 40 mesh screen probably were the perisperm and germ respectively. The 30 mesh sample contained 2.34 fat and 9.05% protein while the 40 mesh contained 16.18% fat and 26.46% protein. The extraction and partitioning of the proteins indicated that the most important fractions in germ and perisperm were the water soluble and glutelins measured by Kjeldahl. The relationship of the water soluble + globulin to glutelins ratio was 2.1 to 1 in the whole grain, 1.9 to 1 in the perisperm and 1.7 to 1 in the germ. The distribution of proteins was very much alike between germ and perisperm. The levels of prolamines were quite low. The protein extraction of the perisperm proteins retained on the 30 mesh screen was low (71.1%) measured by Kjeldahl and 47.4% with the Bradford method to measure protein.     

A comparison between optimization-based human motion prediction methods: data-based, knowledge-based and hybrid approaches

In this paper an optimization-based hybrid dynamic motion prediction method is presented. The method is hybrid as the prediction relies both on actually performed motions for reference (following a data-based approach) and on the definition of appropriate performance measures (following a knowledge-based approach). The prediction is carried out through the definition of a constrained non-linear optimization problem, in which the objective function is composed of a weighted combination of data-based and knowledge-based contributions. The weights of each contribution are varied in order to generate a battery of hybrid predictions, which range from purely data-based to purely knowledge-based. The results of the predictions are analyzed and compared against actually performed motions both qualitatively and quantitatively, using a measure of realism defined as the distance of the predicted motions from the mean of the actually performed motions. The method is applied to clutch pedal depression motions and the comparison between the different approaches favors the hybrid solution, which seems to combine the strengths of both data- and knowledge-based approaches, enhancing the realism of the predicted motion.     

Using hot-vapor bypass for pressure control in distillation columns

Distillation column control is widely explored in literature due to its complexity and importance in chemical and petrochemical industries.In this process,pressure represents one of the most important variables to be controlled.However,there are few studies about how pressure affects the dynamic behavior of distillation columns and most research on distillation column control involve direct manipulation of cooling fluid through the condenser.Nevertheless,such an approach demands constant changes in cooling fluid flowrates that are commonly by the order of tons per hour,which can be difficult to work or even unfeasible in a real plant.Furthermore,this strategy is usually avoided,as it can cause fouling and corrosion acceleration.The hot-vapor bypass strategy fits well as a solution for these issues,eliminating the need to dynamically manipulate cooling fluid flowrates in the condensation unit.This work presents the modeling and simulation of a conventional distillation column for the separation of water and ethanol,in which a comparative study between a conventional pressure control and a control using hot-vapor bypass was performed.The main results were obtained through dynamic simulations which considered various disturbances in the feed stream,and demonstrated superior performance by the hot-vapor bypass system over the usual scheme proposed in literature,while evaluating the Integral Absolute Error (IAE) norm as the control performance index.     

Do Drug-likeness Rules Apply to Oral Prodrugs?

This paper describes a comparative analysis of the physicochemical and structural properties of prodrugs and their corresponding drugs with regard to drug-likeness rules. The dataset used in this work was obtained from the DrugBank. Sixty-five pairs of prodrugs/drugs were retrieved and divided into the following categories: carrier-linked to increase hydrophilic character, carrier-linked to increase absorption, and bioprecursors. We compared the physicochemical properties related to drug-likeness between prodrugs and drugs. Our results show that prodrugs do not always follow Lipinski's Rule of 5, especially as we observed 15 prodrugs with more than 10 hydrogen bond acceptors and 18 with a molecular weight greater than 500 Da. This fact highlights the importance of extending Lipinski's rules to encompass other parameters as both strategies (filtering of drug-like chemical libraries and prodrug design) aim to improve the bioavailability of compounds. Therefore, critical reasoning is fundamental to determine whether a structure has drug-like properties or could be considered a potential orally active compound in the drug-design pipeline.