Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

The central importance of quantum chemistry is to obtain solutions of the Schr?dinger equation for the accurate determination of the properties of atomic and molecular systems that occurred from the calculation of wave functions accurate for many diatomic and polyatomic molecules, using Self Consistent Field method (SCF). The application of quantum chemical methods in the study and planning of bioactive compounds has become a common practice nowadays. From the point of view of planning it is important to note, when it comes to the use of molecular modeling, a collective term that refers to methods and theoretical modeling and computational techniques to mimic the behavior of molecules, not intend to reach a bioactive molecule simply through the use of computer programs. The choice of method for energy minimization depends on factors related to the size of the molecule, parameters of availability, stored data and computational resources. Molecular models generated by the computer are the result of mathematical equations that estimate the positions and properties of the electrons and nuclei, the calculations exploit experimentally, the characteristics of a structure, providing a new perspective on the molecule. In this work we show that studies of Highest Occupied Molecular Orbital Energy (HOMO), Low Unoccupied Molecular Orbital Energy (LUMO) and Map of molecular electrostatic potential (MEP) using Hatree-Fock method with different basis sets (HF/3-21G*, HF/3-21G**, HF/6-31G, HF/6-31G*, HF/6-31G** and HF/6-311G), that are of great importance in modern chemistry, biochemistry, molecular biology, and other fields of knowledge of health sciences. In order to obtain a significant correlation, it is essential that the descriptors are used appropriately. Thus, the quantum chemical calculations are an attractive source of new molecular descriptors that can, in principle, express all the geometrical and electronic properties of molecules and their interactions with biological receptor.

Computational Analysis of Physicochemical, Pharmacokinetic and Toxicological Properties of Deoxyhypusine Synthase Inhibitors with Antimalarial Activity

Malaria is a parasitic disease which has as etiological agents protozoa of the genus Plasmodium prevalent in tropical countries. The appearance of Plasmodium strains resistant to artemisinin has become necessary the development of new drugs using computational tools to combat this epidemic. Diverse transporter proteins can act as antimalarials targets, thereby being the enzyme deoxyhypusine synthase a promising antimalarial target. The present study aimed to investigate 15 most active inhibitors of deoxyhypusine synthase target, deposited in databases Binding DB, in order to trace a pattern of physicochemical, pharmacokinetic and toxicological properties of the inhibitors for this enzyme and propose new inhibitors of deoxyhypusine synthase target. The physicochemical properties were obtained according to the Lipinski parameters to evaluate oral absorption. Based on the certain properties were proposed three new inhibitors (A, B and C). The ADME/Tox properties were calculated for new inhibitors compared with results of the selected compounds. The fifteen inhibitors for oral administration showed satisfactory results, because they have adapted to the Lipinski parameters. In relation to the penetration of the blood-brain barrier the inhibitors analyzed showed penetration values less than 1, and ranged from 0.0411815 to 0.481764, being that the compound 1 showed value of CBrain/CBlood = 0.135467. Compound B showed a higher strength in plasma protein binding in relation to the compound 1, having a variation be-tween them of ±1.489344. Therefore, the compound B would present a longer halflife compared with compound 1. The proposed compounds showed positive and satisfactory results, being able to reach less adverse effects related to the central nervous system depending of administered dose.

Sectorial Approach of the Gradient Observability of the Hyperbolic Semilinear Systems Intern and Boundary Cases

The aim of this paper is to study the notion of the gradient observability on a subregion w of the evolution domain W and also we consider the case where the subregion of interest is a boundary part of the system evolution domain for the class of semilinear hyperbolic systems. We show, under some hypotheses, that the flux reconstruction is guaranteed by means of the sectorial approach combined with fixed point techniques. This leads to several interesting results which are performed through numerical examples and simulations.

H-Infinity Control of an Adaptive Hybrid Active Power Filter for Power Quality Compensation

This article highlights an optimal robust control technique called H-infinity, which thanks to a particular algorithm offers several solutions in the experimental implementation of harmonic compensators of systems with API-siemens modules. This control and command technique is directly tested on a TLC adaptive hybrid filter topology that provides benefits, such as reduced switching losses when injecting currents in the network, limitation of resonance problems and above all low power consumption at the DC bus level, thus allowing us to obtain results for 105 V to be compared with existing models in the literature which require 600 V for the same performance. This article therefore simultaneously offers two essential contributions to the optimization of harmonic pollution control. A first contribution is essentially based on the H-infinite algorithm and its particularity in its implementation on our TLC hybrid model. The second is on the advantages offered by the TLC-HAPF hybrid topology. The results obtained with this algorithm give us THDs conforming to the IEEE 519-1996 and which are very meaningful compared to the results obtained with other robust and stochastic control algorithms taken under the same conditions.

Contribution to Harmonic Depollution Control by the Use of Adaptive Hybrid Filter Type TLC: Case of Control by Modulated Hysteresis

In this article, we propose a topology of a TLC-HAPF power filter as a harmonic compensator for an optimization of the pollution control of electrical networks. This filter consists of an active part and a passive part in order to reduce or limit switching losses during current injection into networks thanks to its TLC module. This topology also provides solutions dynamic performance issues, resonance and lack of compensation capacity for imbalance cases. It also offers a greater range of compensation than conventional active models which do not offer as well as an intermediate circuit voltage in the order of 105 V to 109 V relatively lower than others models (600 v). A modulated hysteresis control of this topology is therefore also developed in this article and allows to obtain a network analysis on the three phases at three levels: source side, load side, and finally at the connection of the filter to the network, allowing to specify for these different positions the value of the current spectrum and its THD at this well-defined moment.

Discrete Event Simulation to Evaluate Different Treatments of Diabetic Retinopathy Disease

Modeling approach using discrete event simulation has been proven to work well in modeling in health care. The aim of our paper is to propose a simulation approach which shows realistic models presenting different possible treatments in different stages of diabetic retinopathy. We have presented three models in order to choose the best treatment for diabetic retinopathy patients. The first model describes the flow of a patient through stages without any medical treatments. It takes 13 years to reach blindness. The second model which includes the laser photocoagulation treatments leads to blindness after 46 years. Then, the third model illustrates the involvement of vitrectomy operation and delays blindness by 23 years. To construct the models, data were taken from experienced doctors and professors of the ophthalmology department in the University hospital Habib Bourguiba and the endocrinology department in the University hospital Hedi Chaker in Sfax, Tunisia. Our objective is to delay reaching the blindness stage as late as possible. Three models were developed, verified and validated through many iterative implementations with ARENA simulation software.

A Neuro-fuzzy-sliding Mode Controller Using Nonlinear Sliding Surface Applied to the Coupled Tanks System

The aim of this paper is to develop a neuro-fuzzy-sliding mode controller （NFSMC） with a nonlinear sliding surface for a coupled tank system. The main purpose is to eliminate the chattering phenomenon and to overcome the problem of the equivalent control computation. A first-order nonlinear sliding surface is presented, on which the developed sliding mode controller （SMC） is based. Mathematical proof for the stability and convergence of the system is presented. In order to reduce the chattering in SMC, a fixed boundary layer around the switch surface is used. Within the boundary layer, where the fuzzy logic control is applied, the chattering phenomenon, which is inherent in a sliding mode control, is avoided by smoothing the switch signal. Outside the boundary, the sliding mode control is applied to drive the system states into the boundary layer. Moreover, to compute the equivalent controller, a feed-forward neural network （NN） is used. The weights of the net are updated such that the corrective control term of the NFSMC goes to zero. Then, this NN also alleviates the chattering phenomenon because a big gain in the corrective control term produces a more serious chattering than a small gain. Experimental studies carried out on a coupled tank system indicate that the proposed approach is good for control applications.

Study and modeling of the transport mechanism in a Schottky diode on the basis of a GaAs semiinsulator

The current through a metal-semiconductor junction is mainly due to the majority carriers. Three distinctly different mechanisms exist in a Schottky diode： diffusion of the semiconductor carriers in metal, thermionic emission-diffusion （TED） of carriers through a Schottky gate, and a mechanical quantum that pierces a tunnel through the gate. The system was solved by using a coupled Poisson-Boltzmann algorithm. Schottky BH is defined as the difference in energy between the Fermi level and the metal band carrier majority of the metal--semiconductor junction to the semiconductor contacts. The insulating layer converts the MS device in an MIS device and has a strong influence on its current-voltage （I-V） and the parameters ofa Schottky barrier from 3.7 to 15 eV. There are several possible reasons for the error that causes a deviation of the ideal behaviour of Schottky diodes with and without an interracial insulator layer. These include the particular distribution of interface states, the series resis- tance, bias voltage and temperature. The GaAs and its large concentration values of trap centers will participate in an increase in the process ofthermionic electrons and holes, which will in turn act on the I-V characteristic of the diode, and an overflow maximum value [NT = 3 × 10^20] is obtained. The I-V characteristics of Schottky diodes are in the hypothesis of a parabolic summit.

Simulating and modeling the breakdown voltage in a semi-insulating GaAs P^+N junction diode

This work aims to determine the characteristic PN junction diode, subject to a reverse polarization, while I （breakdown voltage） of the inverse current in a GaAs specifying the parameters that influence the breakdown voltage of the diode. In this work, we simulated the behavior of the ionization phenomenon by impact breakdown by avalanche of the PN junctions, subject to an inverse polarization. We will take into account both the trapping model in a stationary regime in the P＋N structure using like material of basis the Ⅲ-Ⅴ compounds and mainly the GaAs semi-insulating in which the deep centers have in important densities. We are talking about the model of trapping in the space charge region （SCR） and that is the trap density donor and acceptor states. The carrier crossing the space charge region （SCR） of W thickness creates N electron-hole pairs： for every created pair, the electron and the hole are swept quickly by the electric field, each in an opposite direction, which comes back, according to an already accepted reasoning, to the crossing of the space charge region （SCR） by an electron or a hole. So the even N pair created by the initial particle provoke N2 ionizations and so forth. The study of the physical and electrical behaviour of semiconductors is based on the influence of the presence of deep centers on the characteristic I（V） current-tension, which requires the calculation of the electrostatic potential, the electric field, the integral of ionization, the density of the states traps, the diffusion current of minority in the regions （1） and （3）, the current thermal generation in the region （2）, the leakage current in the surface, and the breakdown voltage.

Parallel Bounded Search for the Maximum Clique Problem

Given an undirected graph,the Maximum Clique Problem(MCP)is to find a largest complete subgraph of the graph.MCP is NP-hard and has found many practical applications.In this paper,we propose a parallel Branch-and-Bound(BnB)algorithm to tackle this NP-hard problem,which carries out multiple bounded searches in parallel.Each search has its upper bound and shares a lower bound with the rest of the searches.The potential benefit of the proposed approach is that an active search terminates as soon as the best lower bound found so far reaches or exceeds its upper bound.We describe the implementation of our highly scalable and efficient parallel MCP algorithm,called PBS,which is based on a state-of-the-art sequential MCP algorithm.The proposed algorithm PBS is evaluated on hard DIMACS and BHOSLIB instances.The results show that PBS achieves a near-linear speedup on most DIMACS instances and a superlinear speedup on most BHOSLIB instances.Finally,we give a detailed analysis that explains the good speedups achieved for the tested instances.

Robust Sliding Mode Control Using Adaptive Switching Gain for Induction Motors

A robust sliding mode approach combined with a field oriented control （FOC） for induction motor （IM） speed control is presented. The proposed sliding mode control （SMC） design uses an adaptive switching gain and an integrator. This approach guarantees the same robustness and dynamic performance of traditional SMC algorithms. And at the same time, it attenuates the chattering phenomenon, which is the main drawback in actual implementation of this technique. This approach is insensitive to uncertainties and permits to decrease the requirement for the bound of these uncertainties. The stability and robustness of the closed- loop system are proven analytically using the Lyapunov synthesis approach. The proposed method attenuates the effect of both uncertainties and external disturbances. Experimental results are presented to validate the effectiveness and the good performance of the developed method.