A study of neolignan compounds with biological activity against Paracoccidioides brasiliensis by using quantum chemical and chemometric methods

Métodos quimiométricos (estatísticos) são empregados para classificar um conjunto de compostos derivados de neolignanas com atividade biológica contra a Paracoccidioides brasiliensis. O método AM1 (Austin Model 1) foi utilizado para calcular um conjunto de descritores moleculares (propriedades) para os compostos em estudo. A seguir, os descritores foram analisados utilizando os seguintes métodos de reconhecimento de padrões: Análise de Componentes Principais (PCA), Análise Hierárquica de Agrupamentos (HCA) e o método de K-vizinhos mais próximos (KNN). Os métodos PCA e HCA mostraram-se bastante eficientes para classificação dos compostos estudados em dois grupos (ativos e inativos). Três descritores moleculares foram responsáveis pela separação entre os compostos ativos e inativos: energia do orbital molecular mais alto ocupado (EHOMO), ordem de ligação entre os átomos C1'-R7 (L14) e ordem de ligação entre os átomos C5'-R6 (L22). Como as variáveis responsáveis pela separação entre compostos ativos e inativos são descritores eletrônicos, conclui-se que efeitos eletrônicos podem desempenhar um importante papel na interação entre receptor biológico e compostos derivados de neolignanas com atividade contra a Paracoccidioides brasiliensis.

A decoding procedure which improves code rate and error corrections

Corresponding to $C_{0}[n,n-r]$, a binary cyclic code generated by a primitive irreducible polynomial $p(X)\in \mathbb{F}_{2}[X]$ of degree $r=2b$, where $b\in \mathbb{Z}^{+}$, we can constitute a binary cyclic code $C[(n+1)^{3^{k}}-1,(n+1)^{3^{k}}-1-3^{k}r]$, which is generated by primitive irreducible generalized polynomial $p(X^{\frac{1}{3^{k}}})\in \mathbb{F}_{2}[X;\frac{1}{3^{k}}\mathbb{Z}_{0}]$ with degree $3^{k}r$, where $k\in \mathbb{Z}^{+}$. This new code $C$ improves the code rate and has error corrections capability higher than $C_{0}$. The purpose of this study is to establish a decoding procedure for $C_{0}$ by using $C$ in such a way that one can obtain an improved code rate and error-correcting capabilities for $C_{0}$.

Essays on Wage and Price Formation in Sweden

Study IReal Wage Determination in the Swedish Engineering Industry This study uses the monopoly union model to examine the determination of real wages and in particular the effects of active labour market programmes (ALMPs) on real wages in the engineering industry. Quarterly data for the period 1970:1 to 1996:4 are used in a cointegration framework, utilising the Johansen's maximum likelihood procedure. On a basis of the Johansen (trace) test results, vector error correction (VEC) models are created in order to model the determination of real wages in the engineering industry. The estimation results support the presence of a long-run wage-raising effect to rises in the labour productivity, in the tax wedge, in the alternative real consumer wage and in real UI benefits. The estimation results also support the presence of a long-run wage-raising effect due to positive changes in the participation rates regarding ALMPs, relief jobs and labour market training. This could be interpreted as meaning that the possibility of being a participant in an ALMP increases the utility for workers of not being employed in the industry, which in turn could increase real wages in the industry in the long run. Finally, the estimation results show evidence of a long-run wage-reducing effect due to positive changes in the unemployment rate. Study IIIntersectoral Wage Linkages in Sweden The purpose of this study is to investigate whether the wage-setting in certain sectors of the Swedish economy affects the wage-setting in other sectors. The theoretical background is the Scandinavian model of inflation, which states that the wage-setting in the sectors exposed to international competition affects the wage-setting in the sheltered sectors of the economy. The Johansen maximum likelihood cointegration approach is applied to quarterly data on Swedish sector wages for the period 1980:1–2002:2. Different vector error correction (VEC) models are created, based on assumptions as to which sectors are exposed to international competition and which are not. The adaptability of wages between sectors is then tested by imposing restrictions on the estimated VEC models. Finally, Granger causality tests are performed in the different restricted/unrestricted VEC models to test for sector wage leadership. The empirical results indicate considerable adaptability in wages as between manufacturing, construction, the wholesale and retail trade, the central government sector and the municipalities and county councils sector. This is consistent with the assumptions of the Scandinavian model. Further, the empirical results indicate a low level of adaptability in wages as between the financial sector and manufacturing, and between the financial sector and the two public sectors. The Granger causality tests provide strong evidence for the presence of intersectoral wage causality, but no evidence of a wage-leading role in line with the assumptions of the Scandinavian model for any of the sectors. Study IIIWage and Price Determination in the Private Sector in Sweden The purpose of this study is to analyse wage and price determination in the private sector in Sweden during the period 1980–2003. The theoretical background is a variant of the “Imperfect competition model of inflation”, which assumes imperfect competition in the labour and product markets. According to the model wages and prices are determined as a result of a “battle of mark-ups” between trade unions and firms. The Johansen maximum likelihood cointegration approach is applied to quarterly Swedish data on consumer prices, import prices, private-sector nominal wages, private-sector labour productivity and the total unemployment rate for the period 1980:1–2003:3. The chosen cointegration rank of the estimated vector error correction (VEC) model is two. Thus, two cointegration relations are assumed: one for private-sector nominal wage determination and one for consumer price determination. The estimation results indicate that an increase of consumer prices by one per cent lifts private-sector nominal wages by 0.8 per cent. Furthermore, an increase of private-sector nominal wages by one per cent increases consumer prices by one per cent. An increase of one percentage point in the total unemployment rate reduces private-sector nominal wages by about 4.5 per cent. The long-run effects of private-sector labour productivity and import prices on consumer prices are about –1.2 and 0.3 per cent, respectively. The Rehnberg agreement during 1991–92 and the monetary policy shift in 1993 affected the determination of private-sector nominal wages, private-sector labour productivity, import prices and the total unemployment rate. The “offensive” devaluation of the Swedish krona by 16 per cent in 1982:4, and the start of a floating Swedish krona and the substantial depreciation of the krona at this time affected the determination of import prices.

Dynamic modeling of active regeneration in catalyzed and non-catalyzed diesel particulate filters

Particulate matter (PM) emissions standards set by the US Environmental Protection Agency (EPA) have become increasingly stringent over the years. The EPA regulation for PM in heavy duty diesel engines has been reduced to 0.01 g/bhp-hr for the year 2010. Heavy duty diesel engines make use of an aftertreatment filtration device, the Diesel Particulate Filter (DPF). DPFs are highly efficient in filtering PM (known as soot) and are an integral part of 2010 heavy duty diesel aftertreatment system. PM is accumulated in the DPF as the exhaust gas flows through it. This PM needs to be removed by oxidation periodically for the efficient functioning of the filter. This oxidation process is also known as regeneration. There are 2 types of regeneration processes, namely active regeneration (oxidation of PM by external means) and passive oxidation (oxidation of PM by internal means). Active regeneration occurs typically in high temperature regions, about 500 - 600 °C, which is much higher than normal diesel exhaust temperatures. Thus, the exhaust temperature has to be raised with the help of external devices like a Diesel Oxidation Catalyst (DOC) or a fuel burner. The O2 oxidizes PM producing CO2 as oxidation product. In passive oxidation, one way of regeneration is by the use of NO2. NO2 oxidizes the PM producing NO and CO2 as oxidation products. The passive oxidation process occurs at lower temperatures (200 - 400 °C) in comparison to the active regeneration temperatures. Generally, DPF substrate walls are washcoated with catalyst material to speed up the rate of PM oxidation. The catalyst washcoat is observed to increase the rate of PM oxidation. The goal of this research is to develop a simple mathematical model to simulate the PM depletion during the active regeneration process in a DPF (catalyzed and non-catalyzed). A simple, zero-dimensional kinetic model was developed in MATLAB. Experimental data required for calibration was obtained by active regeneration experiments performed on PM loaded mini DPFs in an automated flow reactor. The DPFs were loaded with PM from the exhaust of a commercial heavy duty diesel engine. The model was calibrated to the data obtained from active regeneration experiments. Numerical gradient based optimization techniques were used to estimate the kinetic parameters of the model.

Impact of artifact correction methods on R-R interbeat signals to quantifying heart rate variability (HRV) according to linear and nonlinear methods.

In the analysis of heart rate variability (HRV) are used temporal series that contains the distances between successive heartbeats in order to assess autonomic regulation of the cardiovascular system. These series are obtained from the electrocardiogram (ECG) signal analysis, which can be affected by different types of artifacts leading to incorrect interpretations in the analysis of the HRV signals. Classic approach to deal with these artifacts implies the use of correction methods, some of them based on interpolation, substitution or statistical techniques. However, there are few studies that shows the accuracy and performance of these correction methods on real HRV signals. This study aims to determine the performance of some linear and non-linear correction methods on HRV signals with induced artefacts by quantification of its linear and nonlinear HRV parameters. As part of the methodology, ECG signals of rats measured using the technique of telemetry were used to generate real heart rate variability signals without any error. In these series were simulated missing points (beats) in different quantities in order to emulate a real experimental situation as accurately as possible. In order to compare recovering efficiency, deletion (DEL), linear interpolation (LI), cubic spline interpolation (CI), moving average window (MAW) and nonlinear predictive interpolation (NPI) were used as correction methods for the series with induced artifacts. The accuracy of each correction method was known through the results obtained after the measurement of the mean value of the series (AVNN), standard deviation (SDNN), root mean square error of the differences between successive heartbeats (RMSSD), Lomb\'s periodogram (LSP), Detrended Fluctuation Analysis (DFA), multiscale entropy (MSE) and symbolic dynamics (SD) on each HRV signal with and without artifacts. The results show that, at low levels of missing points the performance of all correction techniques are very similar with very close values for each HRV parameter. However, at higher levels of losses only the NPI method allows to obtain HRV parameters with low error values and low quantity of significant differences in comparison to the values calculated for the same signals without the presence of missing points.

Quantum dynamics as a physical resource

How useful is a quantum dynamical operation for quantum information processing? Motivated by this question, we investigate several strength measures quantifying the resources intrinsic to a quantum operation. We develop a general theory of such strength measures, based on axiomatic considerations independent of state-based resources. The power of this theory is demonstrated with applications to quantum communication complexity, quantum computational complexity, and entanglement generation by unitary operations.

Quantum states far from the energy eigenstates of any local hamiltonian

What quantum states are possible energy eigenstates of a many-body Hamiltonian? Suppose the Hamiltonian is nontrivial, i.e., not a multiple of the identity, and L local, in the sense of containing interaction terms involving at most L bodies, for some fixed L. We construct quantum states psi which are far away from all the eigenstates E of any nontrivial L-local Hamiltonian, in the sense that parallel topsi-Eparallel to is greater than some constant lower bound, independent of the form of the Hamiltonian.

Communicating continuous quantum variables between different Lorentz frames

We show how to communicate Heisenberg-limited continuous (quantum) variables between Alice and Bob in the case where they occupy two inertial reference frames that differ by an unknown Lorentz boost. There are two effects that need to be overcome: the Doppler shift and the absence of synchronized clocks. Furthermore, we show how Alice and Bob can share Doppler-invariant entanglement, and we demonstrate that the protocol is robust under photon loss.

Error models for mode mismatch in linear optics quantum computing

One of the most significant challenges facing the development of linear optics quantum computing (LOQC) is mode mismatch, whereby photon distinguishability is introduced within circuits, undermining quantum interference effects. We examine the effects of mode mismatch on the parity (or fusion) gate, the fundamental building block in several recent LOQC schemes. We derive simple error models for the effects of mode mismatch on its operation, and relate these error models to current fault-tolerant-threshold estimates.

Developments towards practical free-space quantum cryptography

We describe a free space quantum cryptography system which is designed to allow continuous unattended key exchanges for periods of several days, and over ranges of a few kilometres. The system uses a four-laser faint-pulse transmission system running at a pulse rate of 10MHz to generate the required four alternative polarization states. The receiver module similarly automatically selects a measurement basis and performs polarization measurements with four avalanche photodiodes. The controlling software can implement the full key exchange including sifting, error correction, and privacy amplification required to generate a secure key.

On the Error-Correcting Performance of some Binary and Ternary Linear Codes

In this work, we determine the coset weight spectra of all binary cyclic codes of lengths up to 33, ternary cyclic and negacyclic codes of lengths up to 20 and of some binary linear codes of lengths up to 33 which are distance-optimal, by using some of the algebraic properties of the codes and a computer assisted search. Having these weight spectra the monotony of the function of the undetected error probability after t-error correction P(t)ue (C,p) could be checked with any precision for a linear time. We have used a programm written in Maple to check the monotony of P(t)ue (C,p) for the investigated codes for a finite set of points of p € [0, p/(q-1)] and in this way to determine which of them are not proper.

Experiments in Detection and Correction of Russian Malapropisms by Means of the WEB

Malapropism is a semantic error that is hardly detectable because it usually retains syntactical links between words in the sentence but replaces one content word by a similar word with quite different meaning. A method of automatic detection of malapropisms is described, based on Web statistics and a specially defined Semantic Compatibility Index (SCI). For correction of the detected errors, special dictionaries and heuristic rules are proposed, which retains only a few highly SCI-ranked correction candidates for the user’s selection. Experiments on Web-assisted detection and correction of Russian malapropisms are reported, demonstrating efficacy of the described method.

Quantum Gate and Quantum State Preparation through Neighboring Optimal Control

Successful implementation of fault-tolerant quantum computation on a system of qubits places severe demands on the hardware used to control the many-qubit state. It is known that an accuracy threshold Pa exists for any quantum gate that is to be used for such a computation to be able to continue for an unlimited number of steps. Specifically, the error probability Pe for such a gate must fall below the accuracy threshold: Pe < Pa. Estimates of Pa vary widely, though Pa ∼ 10−4 has emerged as a challenging target for hardware designers. I present a theoretical framework based on neighboring optimal control that takes as input a good quantum gate and returns a new gate with better performance. I illustrate this approach by applying it to a universal set of quantum gates produced using non-adiabatic rapid passage. Performance improvements are substantial comparing to the original (unimproved) gates, both for ideal and non-ideal controls. Under suitable conditions detailed below, all gate error probabilities fall by 1 to 4 orders of magnitude below the target threshold of 10−4. After applying the neighboring optimal control theory to improve the performance of quantum gates in a universal set, I further apply the general control theory in a two-step procedure for fault-tolerant logical state preparation, and I illustrate this procedure by preparing a logical Bell state fault-tolerantly. The two-step preparation procedure is as follow: Step 1 provides a one-shot procedure using neighboring optimal control theory to prepare a physical qubit state which is a high-fidelity approximation to the Bell state |β01⟩ = 1/√2(|01⟩ + |10⟩). I show that for ideal (non-ideal) control, an approximate |β01⟩ state could be prepared with error probability ϵ ∼ 10−6 (10−5) with one-shot local operations. Step 2 then takes a block of p pairs of physical qubits, each prepared in |β01⟩ state using Step 1, and fault-tolerantly prepares the logical Bell state for the C4 quantum error detection code.

Optimization of quantum states for signaling across an arbitrary qubit noise channel with minimum-error detection

International audience