Search results for: quantum descriptors

Authors: Esmat Mohammadinasab

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The aim of this paper is to investigate theoretically and establish a predictive model for determination LogP of armchair polyhex BN nanotubes by using simple descriptors. The relationship between the octanol-water partition coefficient (LogP) and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory (DFT) electric moments and physico-chemical properties of those nanotubes are calculated. The DFT method performed based on the Becke’s 3-parameter formulation with the Lee-Yang-Parr functional (B3LYP) method and 3-21G standard basis sets. For the first time, the relationship between partition coefficient and different properties of polyhex BN nanotubes is investigated.

Keywords: topological indices, quantum descriptors, DFT method, nanotubes

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Authors: Z. Bayat

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A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 65 Kovats retention index (RI) of adamantane derivatives. Molecular descriptors derived solely from 3D structures of the molecular compounds. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-311+G** basis set for QSAR study of adamantane derivatives was examined. The use of descriptors calculated only from molecular structure eliminates the need to experimental determination of properties for use in the correlation and allows for the estimation of RI for molecules not yet synthesized. The prediction results are in good agreement with the experimental value. A multi-parametric equation containing maximum Four descriptors at B3LYP/6-31+G** method with good statistical qualities (R2train=0.913, Ftrain=97.67, R2test=0.770, Ftest=3.21, Q2LOO=0.895, R2adj=0.904, Q2LGO=0.844) was obtained by Multiple Linear Regression using stepwise method.

Keywords: DFT, adamantane, QSAR, Kovat

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Authors: Muhammet Baldan, Emel Timuçin

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Generally, absorption and bioavailability increase if solubility increases; therefore, it is crucial to predict them in drug discovery applications. Molecular descriptors and Molecular properties are traditionally used for the prediction of water solubility. There are various key descriptors that are used for this purpose, namely Drogan Descriptors, Morgan Descriptors, Maccs keys, etc., and each has different prediction capabilities with differentiating successes between different data sets. Another source for the prediction of solubility is structural features; they are commonly used for the prediction of solubility. However, there are little to no studies that combine three or more properties or descriptors for prediction to produce a more powerful prediction model. Unlike available models, we used a combination of those features in a random forest machine learning model for improved solubility prediction to better predict and, therefore, contribute to drug discovery systems.

Keywords: solubility, molecular descriptors, machine learning, random forest

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Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

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In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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Authors: R. Pravin Kumar, L. Roopa

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Enzymes are molecular machines used in various industries such as pharmaceuticals, cosmetics, food and animal feed, paper and leather processing, biofuel, and etc. Nevertheless, this has been possible only by the breath-taking efforts of the chemists and biologists to evolve/engineer these mysterious biomolecules to work the needful. Main agenda of this enzyme engineering project is to derive screening and selection tools to obtain focused libraries of enzyme variants with desired qualities. The methodologies for this research include the well-established directed evolution, rational redesign and relatively less established yet much faster and accurate insilico methods. This concept was initiated as a Receptor Rependent-4Dimensional Quantitative Structure Activity Relationship (RD-4D-QSAR) to predict kinetic properties of enzymes and extended here to study transaminase by a 7D QSAR approach. Induced-fit scenarios were explored using Quantum Mechanics/Molecular Mechanics (QM/MM) simulations which were then placed in a grid that stores interactions energies derived from QM parameters (QMgrid). In this study, the mutated enzymes were immersed completely inside the QMgrid and this was combined with solvation models to predict descriptors. After statistical screening of descriptors, QSAR models showed > 90% specificity and > 85% sensitivity towards the experimental activity. Mapping descriptors on the enzyme structure revealed hotspots important to enhance the enantioselectivity of the enzyme.

Keywords: QMgrid, QM/MM simulations, RD-4D-QSAR, transaminase

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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This study considers the selection of the most suitable in silico molecular descriptors that could be used for s-triazine pesticides characterization. Suitable descriptors among topological, geometrical and physicochemical are used for quantitative structure-retention relationships (QSRR) model establishment. Established models were obtained using linear regression (LR) and multiple linear regression (MLR) analysis. In this paper, MLR models were established avoiding multicollinearity among the selected molecular descriptors. Statistical quality of established models was evaluated by standard and cross-validation statistical parameters. For detection of similarity or dissimilarity among investigated s-triazine pesticides and their classification, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were used and gave similar grouping. This study is financially supported by COST action TD1305.

Keywords: chemometrics, classification analysis, molecular descriptors, pesticides, regression analysis

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Authors: Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac Kuzmanović

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The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: Diego Tancara, Raul Coto, Ariel Norambuena, Hoseein T. Dinani, Felipe Fanchini

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Quantum machine learning is a growing research field that aims to perform machine learning tasks assisted by a quantum computer. Kernel-based quantum machine learning models are paradigmatic examples where the kernel involves quantum states, and the Gram matrix is calculated from the overlapping between these states. With the kernel at hand, a regular machine learning model is used for the learning process. In this paper we investigate the quantum support vector machine and quantum kernel ridge models to predict the degree of non-Markovianity of a quantum system. We perform digital quantum simulation of amplitude damping and phase damping channels to create our quantum dataset. We elaborate on different kernel functions to map the data and kernel circuits to compute the overlapping between quantum states. We observe a good performance of the models.

Keywords: quantum, machine learning, kernel, non-markovianity

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Authors: Mandip Singh

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Quantum entanglement plays a fundamental role in our understanding of counter-intuitive aspects of quantum reality. If classical physics is an approximation of quantum physics, then quantum entanglement should persist at a macroscopic scale. In this paper, a thought experiment is presented where a free falling spin polarized Bose-Einstein condensate interacts with a quantum superimposed magnetic field of nonzero gradient. In contrast to the semiclassical Stern-Gerlach experiment, the magnetic field and the spin degrees of freedom both are considered to be quantum mechanical in a generalized scenario. As a consequence, a Bose-Einstein condensate can be prepared at distinct locations in space in a sense of quantum superposition. In addition, the generation of Schrodinger-cat like quantum states shall be presented.

Keywords: Schrodinger-cat quantum states, macroscopic entanglement, macroscopic quantum fields, foundations of quantum physics

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Authors: Ananya G., B. Varshitha, Shwetha S., Kavitha S. N., Praveen Kumar Gupta

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Teleportation is the ability to travel by just reappearing at some other spot. Though teleportation has never been achieved, quantum teleportation is possible. Quantum teleportation is a process of transferring the quantum state of a particle onto another particle, under the circumstance that one does not get to know any information about the state in the process of transformation. This paper presents a brief overview of quantum teleportation, discussing the topics like Entanglement, EPR Paradox, Bell's Theorem, Qubits, elements for a successful teleport, some examples of advanced teleportation systems (also covers few ongoing experiments), applications (that includes quantum cryptography), and the current hurdles for future scientists interested in this field. Finally, major advantages and limitations to the existing teleportation theory are discussed.

Keywords: teleportation, quantum teleportation, quantum entanglement, qubits, EPR paradox, bell states, quantum particles, spooky action at a distance

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Authors: Jatindranath Gain, Madhumita DasSarkar, Sudakshina Kundu

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Quantum information is stored in states with multiple quasiparticles, which have a topological degeneracy. Topological quantum computation is concerned with two-dimensional many body systems that support excitations. Anyons are elementary building block of quantum computations. When anyons tunneling in a double-layer system can transition to an exotic non-Abelian state and produce Fibonacci anyons, which are powerful enough for universal topological quantum computation (TQC).Here the exotic behavior of Fibonacci Superlattice is studied by using analytical transfer matrix methods and hence Fibonacci anyons. This Fibonacci anyons can build a quantum computer which is very emerging and exciting field today’s in Nanophotonics and quantum computation.

Keywords: quantum computing, quasicrystals, Multiple Quantum wells (MQWs), transfer matrix method, fibonacci anyons, quantum hall effect, nanophotonics

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

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The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

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Authors: Milica Ž. Karadžić, Lidija R. Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Z. Kovačević, Anamarija I. Mandić, Katarina Penov-Gaši, Andrea R. Nikolić, Aleksandar M. Oklješa

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This study considered selection of the in silico molecular descriptors and the models for newly synthesized steroid derivatives description and their characterization using chemometric techniques. Multiple linear regression (MLR) models were established and gave the best molecular descriptors for quantitative structure-retention relationship (QSRR) modeling of the retention of the investigated molecules. MLR models were without multicollinearity among the selected molecular descriptors according to the variance inflation factor (VIF) values. Used molecular descriptors were ranked using generalized pair correlation method (GPCM). In this method, the significant difference between independent variables can be noticed regardless almost equal correlation between dependent variable. Generated MLR models were statistically and cross-validated and the best models were kept. Models were ranked using sum of ranking differences (SRD) method. According to this method, the most consistent QSRR model can be found and similarity or dissimilarity between the models could be noticed. In this study, SRD was performed using average values of experimentally observed data as a golden standard. Chemometric analysis was conducted in order to characterize newly synthesized steroid derivatives for further investigation regarding their potential biological activity and further synthesis. This article is based upon work from COST Action (CM1105), supported by COST (European Cooperation in Science and Technology).

Keywords: generalized pair correlation method, molecular descriptors, regression analysis, steroids, sum of ranking differences

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Authors: Fatma Abdedayem

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We propose an extension to the famous method called Bag of words (BOW) which proved a successful role in the field of image categorization. Practically, this method based on representing image with visual words. In this work, firstly, we extract features from images using Spatial Pyramid Representation (SPR) and two dissimilar color descriptors which are opponent-SIFT and transformed-color-SIFT. Secondly, we fuse color local features by joining the two histograms coming from these descriptors. Thirdly, after collecting of all features, we generate multi-dictionaries coming from n random feature subsets that obtained by dividing all features into n random groups. Then, by using these dictionaries separately each image can be represented by n histograms which are lately concatenated horizontally and form the final histogram, that allows to combine Multiple Dictionaries (MDBoW). In the final step, in order to classify image we have applied Support Vector Machine (SVM) on the generated histograms. Experimentally, we have used two dissimilar image datasets in order to test our proposition: Caltech 256 and PASCAL VOC 2007.

Keywords: bag of words (BOW), color descriptors, multi-dictionaries, MDBoW

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Authors: Andre Peres Ramos, Franklin Cesar Flores

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Colorization is the process of add colors to a monochromatic image or video. Usually, the process involves to segment the image in regions of interest and then apply colors to each one, for videos, this process is repeated for each frame, which makes it a tedious and time-consuming job. We propose a new assisted method for video colorization; the user only has to colorize one frame, and then the colors are propagated to following frames. The user can intervene at any time to correct eventual errors in color assignment. The method consists of to extract intensity and texture descriptors from the frames and then perform a feature matching to determine the best color for each segment. To reduce computation time and give a better spatial coherence we narrow the area of search and give weights for each feature to emphasize texture descriptors. To give a more natural result, we use an optimization algorithm to make the color propagation. Experimental results in several image sequences, compared to others existing methods, demonstrates that the proposed method perform a better colorization with less time and user interference.

Keywords: colorization, feature matching, texture descriptors, video segmentation

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Authors: A. Abdikian

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A quantum breathing mode has been theatrically studied in quantum dusty plasma. By using linear quantum hydrodynamic model, not only the quantum dispersion relation of rotation mode but also void structure has been derived in the presence of an external magnetic field. Although the phase velocity of the magnetized quantum breathing mode is greater than that of unmagnetized quantum breathing mode, attenuation of the magnetized quantum breathing mode along radial distance seems to be slower than that of unmagnetized quantum breathing mode. Clearly, drawing the quantum breathing mode in the presence and absence of a magnetic field, we found that the magnetic field alters the distribution of dust particles and changes the radial and azimuthal velocities around the axis. Because the magnetic field rotates the dust particles and collects them, it could compensate the void structure.

Keywords: the linear quantum hydrodynamic model, the magnetized quantum breathing mode, the quantum dispersion relation of rotation mode, void structure

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Authors: E. Karami, M. Bohloul, P. Najmadi

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The superconducting system is a suitable system for quantum computers. Quantum entanglement is a fundamental phenomenon that is key to the power of quantum computers. Quantum entanglement has been studied in different superconducting systems. In this paper, we are investigating a superconducting two-qubit system as a macroscopic system. These systems include two coupled Quantronium circuits. We calculate quantum entanglement and thermalization for system evolution and compare them. We observe, thermalization and entanglement have different behavior, and equilibrium thermal state has maximum entanglement.

Keywords: macroscopic system, quantum entanglement, thermalization, superconducting system

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Authors: Rodrigo S. Piera, Jailson Sales Ara´ujo, Gabriela B. Lemos, Matthew B. Weiss, John B. DeBrota, Gabriel H. Aguilar, Jacques L. Pienaar

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The Born rule was historically viewed as an independent axiom of quantum mechanics until Gleason derived it in 1957 by assuming the Hilbert space structure of quantum measurements [1]. In subsequent decades there have been diverse proposals to derive the Born rule starting from even more basic assumptions [2]. In this work, we demonstrate that a simple reinforcement-learning algorithm, having no pre-programmed assumptions about quantum theory, will nevertheless converge to a behaviour pattern that accords with the Born rule, when tasked with predicting the output of a quantum optical implementation of a symmetric informationally-complete measurement (SIC). Our findings support a hypothesis due to QBism (the subjective Bayesian approach to quantum theory), which states that the Born rule can be thought of as a normative rule for making decisions in a quantum world [3].

Keywords: quantum Bayesianism, quantum theory, quantum information, quantum measurement

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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In this paper, quantitative structure-retention relationships (QSRR) analysis was applied in order to correlate in silico biological and lipophilicity molecular descriptors with retention values for the set of selected s-triazine herbicides. In silico generated biological and lipophilicity descriptors were discriminated using generalized pair correlation method (GPCM). According to this method, the significant difference between independent variables can be noticed regardless almost equal correlation with dependent variable. Using established multiple linear regression (MLR) models some biological characteristics could be predicted. Established MLR models were evaluated statistically and the most suitable models were selected and ranked using sum of ranking differences (SRD) method. In this method, as reference values, average experimentally obtained values are used. Additionally, using SRD method, similarities among investigated s-triazine herbicides can be noticed. These analysis were conducted in order to characterize selected s-triazine herbicides for future investigations regarding their biodegradability. This study is financially supported by COST action TD1305.

Keywords: descriptors, generalized pair correlation method, pesticides, sum of ranking differences

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Authors: A. B. R. Hazarika

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In the present paper, Quantum dots of ZnS are used to study the faster microwave propagation in space and on earth which will be difficult to bypass as quantum key encryption-decryption is difficult to decode. The present study deals with Quantum internet protocol which is much faster, safer and secure in microwave propagation than the present Internet Protocol v6, which forms the aspect of our study. Assimilation of hardware, Quantum dots with Quantum protocol theory beautifies the aspect of the study. So far to author’s best knowledge, the study on mobile telephony with Quantum dots long-term evolution (QDLTE) has not been studied earlier, which forms the aspect of the study found that the Bitrate comes out to be 102.4 Gbps.

Keywords: encryption, decryption, internet protocol, microwave, mobile telephony, quantum key encryption, quantum dots

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Authors: Ehab AbdulRazzaq Hussein

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Quantum cryptography (QC) is an emerging technology for secure key distribution with single-photon transmissions. In contrast to classical cryptographic schemes, the security of QC schemes is guaranteed by the fundamental laws of nature. Their security stems from the impossibility to distinguish non-orthogonal quantum states with certainty. A potential eavesdropper introduces errors in the transmissions, which can later be discovered by the legitimate participants of the communication. In this paper, the modeling approach is proposed for QC protocol BB84 using polarization coding. The single-photon system is assumed to be used in the designed models. Thus, Eve cannot use beam-splitting strategy to eavesdrop on the quantum channel transmission. The only eavesdropping strategy possible to Eve is the intercept/resend strategy. After quantum transmission of the QC protocol, the quantum bit error rate (QBER) is estimated and compared with a threshold value. If it is above this value the procedure must be stopped and performed later again.

Keywords: security, key distribution, cryptography, quantum protocols, Quantum Cryptography (QC), Quantum Key Distribution (QKD).

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Authors: Milica Karadžić, Lidija Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Anamarija Mandić, Aleksandar Oklješa, Andrea Nikolić, Marija Sakač, Katarina Penov Gaši

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Using chemometric approach, the relationships between the chromatographic lipophilicity and in silico molecular descriptors for twenty-nine selected steroid derivatives were studied. The chromatographic lipophilicity was predicted using artificial neural networks (ANNs) method. The most important in silico molecular descriptors were selected applying stepwise selection (SS) paired with partial least squares (PLS) method. Molecular descriptors with satisfactory variable importance in projection (VIP) values were selected for ANN modeling. The usefulness of generated models was confirmed by detailed statistical validation. High agreement between experimental and predicted values indicated that obtained models have good quality and high predictive ability. Global sensitivity analysis (GSA) confirmed the importance of each molecular descriptor used as an input variable. High-quality networks indicate a strong non-linear relationship between chromatographic lipophilicity and used in silico molecular descriptors. Applying selected molecular descriptors and generated ANNs the good prediction of chromatographic lipophilicity of the studied steroid derivatives can be obtained. This article is based upon work from COST Actions (CM1306 and CA15222), supported by COST (European Cooperation and Science and Technology).

Keywords: artificial neural networks, chemometrics, global sensitivity analysis, liquid chromatography, steroids

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Authors: Paulo Castro, J. R. Croca, M. Gatta, R. Moreira

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Owing to the development of quantum mechanics, we will contextualize the foundations of the theory on the Fourier analysis framework, thus stating the unavoidable philosophical conclusions drawn by Niels Bohr. We will then introduce an alternative way of describing the undulatory aspects of quantum entities by using gaussian Morlet wavelets. The description has its roots in de Broglie's realistic program for quantum physics. It so happens that using wavelets it is possible to formulate a more general set of uncertainty relations. A set from which it is possible to theoretically describe both ends of the behavioral spectrum in reality: the indeterministic quantum trajectorial foam and the perfectly drawn Newtonian trajectories.

Keywords: philosophy of quantum mechanics, quantum realism, morlet wavelets, uncertainty relations, determinism

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Authors: Nivedha Rajaram

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Hybrid Quantum solvers have been given prime focus in recent days by computation problem-solving domain industrial applications. D’Wave Quantum Computers are one such paragon of systems built using quantum annealing mechanism. Discrete Quadratic Models is a hybrid quantum computing model class supplied by D’Wave Ocean SDK - a real-time software platform for hybrid quantum solvers. These hybrid quantum computing modellers can be employed to solve classic problems. One such problem that we consider in this paper is finding a network connectivity knowledge hub in a huge network of systems. Using this quantum solver, we try to find out the prime system hub, which acts as a supreme connection point for the set of connected computers in a large network. This paper establishes an innovative problem approach to generate a connectivity system hub plot for a set of systems using DWave ocean SDK hybrid quantum solvers.

Keywords: quantum computing, hybrid quantum solver, DWave annealing, network knowledge graph

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Authors: Sanjay Singh, Sushil Kumar, Rashmi Jain

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Quantum registering is another pattern in computational hypothesis and a quantum mechanical framework has a few helpful properties like Entanglement. We plan to store data concerning the structure and substance of a basic picture in a quantum framework. Consider a variety of n qubits which we propose to use as our memory stockpiling. In recent years classical processing is switched to quantum image processing. Quantum image processing is an elegant approach to overcome the problems of its classical counter parts. Image storage, retrieval and its processing on quantum machines is an emerging area. Although quantum machines do not exist in physical reality but theoretical algorithms developed based on quantum entangled states gives new insights to process the classical images in quantum domain. Here in the present work, we give the brief overview, such that how entangled states can be useful for quantum image storage and retrieval. We discuss the properties of tripartite Greenberger-Horne-Zeilinger and W states and their usefulness to store the shapes which may consist three vertices. We also propose the techniques to store shapes having more than three vertices.

Keywords: Greenberger-Horne-Zeilinger, image storage and retrieval, quantum entanglement, W states

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Authors: Jaskarn Singh Bhullar, Divya Taneja, Manish Gupta, Rajesh Kumar Narula

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The existence conditions of dual containing constacyclic codes have opened a new path for finding quantum maximum distance separable (MDS) codes. Using these conditions parameters of length n=(q²+1)/2 quantum MDS codes were improved. A class of quantum MDS codes of length n=(q²+q+1)/h, where h>1 is an odd prime, have also been constructed having large minimum distance and these codes are new in the sense as these are not available in the literature.

Keywords: hermitian construction, constacyclic codes, cyclotomic cosets, quantum MDS codes, singleton bound

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Authors: Khadidja Bellifa, Sidi Mohamed Mekelleche

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Phenols and especially halogenated phenols represent a substantial part of the chemicals produced worldwide and are known as aquatic pollutants. Quantitative structure–toxicity relationship (QSTR) models are useful for understanding how chemical structure relates to the toxicity of chemicals. In the present study, the acute toxicities of 45 halogenated phenols to Tetrahymena Pyriformis are estimated using no cost semi-empirical quantum chemistry methods. QSTR models were established using the multiple linear regression technique and the predictive ability of the models was evaluated by the internal cross-validation, the Y-randomization and the external validation. Their structural chemical domain has been defined by the leverage approach. The results show that the best model is obtained with the AM1 method (R²= 0.91, R²CV= 0.90, SD= 0.20 for the training set and R²= 0.96, SD= 0.11 for the test set). Moreover, all the Tropsha’ criteria for a predictive QSTR model are verified.

Keywords: halogenated phenols, toxicity mechanism, hydrophobicity, electrophilicity index, quantitative stucture-toxicity relationships

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Authors: Natarajan Venkatachalam, Subrahmanya V. R. K. Rao, Vijay Karthikeyan Dhandapani, Swaminathan Saravanavel

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The quantum communication technology is an evolving design which connects multiple quantum enabled devices to internet for secret communication or sensitive information exchange. In future, the number of these compact quantum enabled devices will increase immensely making them an integral part of present communication systems. Therefore, safety and security of such devices is also a major concern for us. To ensure the customer sensitive information will not be eavesdropped or deciphered, we need a strong authentications and encryption mechanism. In this paper, we propose a mutual authentication scheme between these smart quantum devices and server based on the secure exchange of information through quantum channel which gives better solutions for symmetric key exchange issues. An important part of this work is to propose a secure mutual authentication protocol over the quantum channel. We show that our approach offers robust authentication protocol and further our solution is lightweight, scalable, cost-effective with optimized computational processing overheads.

Keywords: quantum cryptography, quantum key distribution, wireless quantum communication, authentication protocol, quantum enabled device, trusted third party

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Authors: Rahma Tibigui, Ikram Hadj Said, Rachid Belkada, Dalila Hammoutene

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The vulnerability of industrial facilities is highly concerned with multiple risks from corrosion. The commonly adopted solution is based on the use of organic inhibitors, which are gradually being replaced by environmentally friendly organic inhibitors. In our work, we carried out a quantum chemical study based on the Density Functional Theory (DFT) method at the B3LYP/6-311G (d,p) level of theory. The inhibitory performance of a derivative of the tetrazole molecule has been investigated and reported as a carbon steel-friendly corrosion inhibitor in hydrochloric acid (HCl) medium. The relationship is likely to exist between the molecular structure of this compound as well as its various global reactivity descriptors, and its corrosion inhibition efficiency, which was examined and then discussed. The results show low values of ΔE, which represent strong adsorption of the inhibitor on the steel surface. Moreover, the flat adsorption orientation confirmed the great ability to donate (accept) electrons to (from) steel, fabricating an anchored barrier to prevent steel from corrosion.

Keywords: eco-friendly, corrosion inhibitors, tetrazole, DFT

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Authors: Partha Pratim Kalita

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As sound can be converted to light, light can also be deduced to sound. There are technologies to convert light to sound, but there are not many technologies related to the field where sound can be converted to a distinct vibrational sequence of light. Like the laws under which the principles of sound work, there are principles for the light to become quantum in nature. Thus, as we move from sound to the subtler aspects of light, we are moving from 3D to 5D. Either we will be making technologies of 3D in today’s world, or we will be really interested in making technologies of the 5D, depends on our understanding of how quantum 5D works. Right now, the entire world is talking about quantum, which is about the nature and behavior of subatomic particles, which is 5D. In practice, they are using metals and machines based on atomic structures. If we talk of quantum without taking note of the technologies of 5D and beyond, we will only be reinterpreting relative theories in the name of quantum. This paper, therefore, will explore the possibilities of moving towards quantum in its real essence with the Shoonya ecosystem (zero-point energy). In this context, the author shall highlight certain working models developed by him, which are currently in discussion with the Indian government.

Keywords: quantum mechanics, quantum technologies, healthcare, shoonya ecosystem, energy, human consciousness

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