Molecular model for the binary complex of uropepsin and pepstatin

The three-dimensional structure of human uropepsin complexed with pepstatin has been modelled using human pepsin as a template. Uropepsin is an aspartic proteinase from the urine, produced in the form of pepsinogen A in the gastric mucosa. The structure is bilobal, consisting of two predominantly beta -sheet lobes which, as observed in other aspartic proteinases, are related by a pseudo twofold axis. A structural comparison between binary complexes of pepsin:pepstatin and uropepsin:pepstatin is discussed. (C) 2001 Academic Press.

Environmental coordination chemistry: Binary systems comprising some bivalent cations and monocarboxylates in aqueous solution. Ionic medium effects on equilibrium constants

The molar single activity coefficients associated with propionate ion (Pr) have been determined at 25 degrees C and ionic strengths comprised between 0.300 and 3.00 M, adjusted with NaClO4, as background electrolyte. The investigation was carried out potentiometrically by using a second class Hg/Hg2Pr2 electrode. It was found that the dependence of propionate activity coefficients as a function of ionic strength (I) can be assessed through the following empirical equation: log y(Pr) = -0.185 I-3/2 + 0.104 I-2. Next, simple equations relating stoichiometric protonation constants of several monocarboxylates and formation constants associated with 1:1 complexes involving some bivalent cations and selected monocarboxylates, in aqueous solution, at 25 degrees C, as a function of ionic strength were derived, allowing the interconversion of parameters from one ionic strength to another, up to I = 3.00 M. In addition, thermodynamic formation constants as well as parameters associated with activity coefficients of the complex species in the equilibria are estimated. The body of results shows that the proposed calculation procedure is very consistent with critically selected experimental data.

(X)OVER-BAR CHARTS WITH VARIABLE SAMPLE-SIZE

The usual practice in using a control chart to monitor a process is to take samples of size n from the process every h hours This article considers the properties of the XBAR chart when the size of each sample depends on what is observed in the preceding sample. The idea is that the sample should be large if the sample point of the preceding sample is close to but not actually outside the control limits and small if the sample point is close to the target. The properties of the variable sample size (VSS) XBAR chart are obtained using Markov chains. The VSS XBAR chart is substantially quicker than the traditional XBAR chart in detecting moderate shifts in the process.

Ionic medium effects on equilibrium constants .2. Binary systems comprising some bivalent cations and monocarboxylates in aqueous solution

Simple equations were derived relating stoichiometric protonation constants of several monocarboxylates and formation constants associated with 1:1 complexes involving some bivalent cations and selected monocarboxylates, in aqueous sodium perchlorate media, at 25 degrees C, as a function of ionic strength (I), allowing the interconversion of parameters from one ionic strength to another, up to I = 3.00 M. In addition, thermodynamic formation constants as well as activity coefficients of the species involved in the equilibria were estimated. The results show that the proposed calculation procedure is very consistent with critically selected experimental data.

Synthesis and properties of branched polyethylene/high-density polyethylene blends using a homogeneous binary catalyst system composed of early and late transition metal complexes

Branched polyethylene/high-density polyethylene blends (BPE/HDPE) with a wide range of molecular weights, melt flow indexes (MFI), and intrinsic viscosity were prepared using the homogeneous binary catalyst system composed by Ni(alpha-diimine)Cl-2 (1) (alpha-diimine = 1,4-bis(2,6-diisopropylphenyl)-acenaphthenediimine) and {Tp(Ms*)} TiCl3 (2) (Tp(Ms*)=hydridobis(3-mesitylpyrazol-1-yl)(5-mesityl-pyrazol-1-yl)) activated with MAO and/or TIBA in hexane at two different polymerization temperatures (30 and 55 degreesC) and by varying the nickel loading molar fraction (x(Ni)). At all Temperatures, a non-linear correlation between the x(Ni) and the productivity was observed, suggesting the occurrence of a synergistic effect between the nickel and the titanium catalyst precursors, which is more pronounced at 55 degreesC. The molecular weight of the BPE/HDPE blends considerably decreases with increasing Al/M molar ratio. The melt flow indexes (MFI) and intrinsic viscosities (eta) are strongly affected by x(Ni), but the melting temperatures are nearly constant, 132 +/- 3 degreesC. Dynamic mechanical thermal analysis (DMTA) shows the formation of different polymeric materials where the stiffness vanes according, to the x(Ni) and temperature used in the polymerization reaction. The surface morphology of the BPE/HDPE blends studied by scanning electron microscopy (SEM) revealed a low miscibility between the PE phases resulting in the formation of a sandwich structure after etching with o-xylene.

Variable structure controller and observer applied to induction machine

This work will propose the control of an induction machine in field coordinates with imposed stator current based on theory of variable structure control and sliding mode. We describe the model of an induction machine in field coordinates with imposed stator current and we show the design of variable structure control and sliding mode to get a desirable dynamic performance of that plant. To estimate the inaccessible states we will use a state observer (estimator) based on field coordinates induction machine. We will present the results of simulations in any operation condition (start, speed reversal and load) and with parameters variation of the machine compared to a PI control scheme.

Effects of direction and curvature on variable error pattern of reaching movements

A number of studies have analyzed various indices of the final position variability in order to provide insight into different levels of neuromotor processing during reaching movements. Yet the possible effects of movement kinematics on variability have often been neglected. The present study was designed to test the effects of movement direction and curvature on the pattern of movement variable errors. Subjects performed series of reaching movements over the same distance and into the same target. However, due either to changes in starting position or to applied obstacles, the movements were performed in different directions or along the trajectories of different curvatures. The pattern of movement variable errors was assessed by means of the principal component analysis applied on the 2-D scatter of movement final positions. The orientation of these ellipses demonstrated changes associated with changes in both movement direction and curvature. However, neither movement direction nor movement curvature affected movement variable errors assessed by area of the ellipses. Therefore it was concluded that the end-point variability depends partly, but not exclusively, on movement kinematics.

Economic design of (X)over-bar charts with variable parameters: the Markov chain approach

This paper presents an economic design of (X) over bar control charts with variable sample sizes, variable sampling intervals, and variable control limits. The sample size n, the sampling interval h, and the control limit coefficient k vary between minimum and maximum values, tightening or relaxing the control. The control is relaxed when an (X) over bar value falls close to the target and is tightened when an (X) over bar value falls far from the target. A cost model is constructed that involves the cost of false alarms, the cost of finding and eliminating the assignable cause, the cost associated with production in an out-of-control state, and the cost of sampling and testing. The assumption of an exponential distribution to describe the length of time the process remains in control allows the application of the Markov chain approach for developing the cost function. A comprehensive study is performed to examine the economic advantages of varying the (X) over bar chart parameters.

Fatigue crack growth of Al 7475 T761 under constant and variable amplitude loading

Experimental programs in constant and variable amplitude loading were performed to obtain a x N curves and to study retardation in fatigue crack growth due to overloads. The main aim of this research program was to analyse the effect of overload ratio and number of overload peaks. The effect of underloads, before and after the overload blocks was also studied. The generalised equation of Paris-Erdogan type was used for modelling of obtained data on crack propagation under constant amplitude load.

Variable dose rate application of herbicides using optical sensors

The aim of this study was to develop and evaluate a variable dose rate application of herbicides using an online electronic control based system with optical sensors for weed detection in forested areas. The proposed concept was to apply a basic dose on 100% of the area (aiming to control small weeds) and to apply a complementary patch-spraying dose only on areas with higher weed infestation. For that purpose, a conventional spray boom was adjusted to apply 40% of the herbicide dose on the full area and the optical sensors were used to control the application of the complementary dose (60%) only on areas with higher infestation. The results showed that the system performed adequately. Field applications presented herbicide savings around 20 to 30%, with a similar weed control performance as compared to the full dose application on 100% of the area.

Genetic Algorithms (Binary and Real Codes) for the Optimisation of a Fermentation Process for Butanol Production

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Bayesian outlier analysis in binary regression

We propose alternative approaches to analyze residuals in binary regression models based on random effect components. Our preferred model does not depend upon any tuning parameter, being completely automatic. Although the focus is mainly on accommodation of outliers, the proposed methodology is also able to detect them. Our approach consists of evaluating the posterior distribution of random effects included in the linear predictor. The evaluation of the posterior distributions of interest involves cumbersome integration, which is easily dealt with through stochastic simulation methods. We also discuss different specifications of prior distributions for the random effects. The potential of these strategies is compared in a real data set. The main finding is that the inclusion of extra variability accommodates the outliers, improving the adjustment of the model substantially, besides correctly indicating the possible outliers.

The Variable Sample Size (X)over-bar Chart with Estimated Parameters

The VSS X chart, dedicated to the detection of small to moderate mean shifts in the process, has been investigated by several researchers under the assumption of known process parameters. In practice, the process parameters are rarely known and are usually estimated from an in-control Phase I data set. In this paper, we evaluate the (run length) performances of the VSS chart when the process parameters are estimated, we compare them in the case where the process parameters are assumed known and we propose specific optimal control chart parameters taking the number of Phase I samples into account.

Spectrophotometric study of binary and ternary systems involving metal ions and benzylidenepyruvates: Equilibria in aqueous solutions

The protonation of 4-dimethylaminobenzylidenepyruvate (DMBP) and 2-chloro-4-dimethylaminobenzylidenepyruvate (2-CI-DMBP) and their complex formation with Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Pb(II), Cd(II) and Al(III) have been studied by potentiometric and spectrophotometric methods at 25 °C and ionic strength 0.500 M, held with sodium perchlorate. The stability order found for 1 :1 complexes of both ligands is Al(III) > Cu(II) > Pb(II) > Ni(II) > Zn(II) > Co(II) > Cd(II) > Mn(II). The stability changes move in the same direction as the pKa of the ligands. The results are compared with literature values reported for metal ion pyruvate systems. Thermodynamic stabilities of ternary complexes formed in Cu(II)-B-L- systems, where B = 2,2′-bipyridyl (bipy), ethylenediamine or glycinate and L = DMBP or 2-CI-DMBP, were also determined. The Cu(bipy)L+ species are more stable than would be expected on purely statistical grounds. The importance of the :t system associated with bipy on the enhanced stability of its mixed ligand complexes is stressed. Analytical applications of the investigated ligands are outlined.

X̄ charts with variable sample size

The usual practice in using a control chart to monitor a process is to take samples of size n from the process every h hours. This article considers the properties of the X̄ chart when the size of each sample depends on what is observed in the preceding sample. The idea is that the sample should be large if the sample point of the preceding sample is close to but not actually outside the control limits and small if the sample point is close to the target. The properties of the variable sample size (VSS) X̄ chart are obtained using Markov chains. The VSS X̄ chart is substantially quicker than the traditional X̄ chart in detecting moderate shifts in the process.