Search results for: biological molecular networks

Authors: C. Labate, M. P. De Santo, G. Lombardo, R. Barberi, M. Lombardo, N. M. Ziebarth

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In the past decades, the importance of corneal biomechanics in the normal and pathological functions of the eye has gained its credibility. In fact, the mechanical properties of biological tissues are essential to their physiological function. We are convinced that an improved understanding of the nanomechanics of corneal tissue is important to understand the basic molecular interactions between collagen fibrils. Ultimately, this information will help in the development of new techniques to cure ocular diseases and in the development of biomimetic materials. Therefore, nanotechnology techniques are powerful tools and, in particular, Atomic Force Microscopy has demonstrated its ability to reliably characterize the biomechanics of biological tissues either at the micro- or nano-level. In the last years, we have investigated the mechanical anisotropy of the human corneal stroma at both the tissue and molecular levels. In particular, we have focused on corneal cross-linking, an established procedure aimed at slowing down or halting the progression of the disease known as keratoconus. We have obtained the first evidence that riboflavin/UV-A corneal cross-linking induces both an increase of the elastic response and a decrease of the viscous response of the most anterior stroma at the scale of stromal molecular interactions.

Keywords: atomic force spectroscopy, corneal stroma, cross-linking, viscoelasticity

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Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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Authors: A. Rajabpour, A. Hadizadeh Kheirkhah

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Heat transfer is of great importance to biological systems in order to function properly. In the present study, specific heat capacity as one of the most important heat transfer properties is calculated for a soluble in water Lysozyme protein. Using equilibrium molecular dynamics (MD) simulation, specific heat capacities of pure water, dry lysozyme, and lysozyme-water solution are calculated at 300K for different weight fractions. It is found that MD results are in good agreement with ideal binary mixing rule at small weight fractions. Results of all simulations have been validated with experimental data.

Keywords: specific heat capacity, molecular dynamics simulation, lysozyme protein, equilibrium

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Authors: Lynda Golea, Rachid Chebaki

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Schiff bases contain heterocyclic structural units with N and O donor atoms which plays an important role in coordination chemistry. Azomethine groups are a broad class of widely used compounds with applications in many fields, including analytical, inorganic chemistry and biological. Schiff's base is of promising research interest due to the widespread antibacterial resistance in medical science. In addition, the research is essential to generate Schiff base metal complexes with various applications. Schiff complexes have been used as drugs and have antibacterial, antifungal, antiviral, and anti-inflammatory properties. The various donor atoms they contain offer a special ability for metal binding. In this research on the physicochemical properties of azomethine groups, we synthesized and studied the Schiff base compounds by a condensation reaction of tryptamines and acetophenone in ethanol. The structure of the prepared compound was interpreted using 1H NMR, 13C NMR, UV-vis and FT-IR. A computational analysis at the level of DFT with functional B3LYP in conjunction with the base 6-311+G (d, p) was conducted to study its electronic and molecular structure. The biological study was performed on three bacterial strains usually causing infection, including Gram-positive and Gram-negative, for antibacterial activity. Results showed moderate biological activity and proportional activity with increasing concentration.

Keywords: azomethine, HOMO, LUMO, RMN, molecular docking

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Authors: Chompunut Jantarasorn, Chutima Prommak

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This paper presents an intensive measurement studying of the network performance analysis when IEEE 802.11g Wireless Local Area Networks (WLAN) coexisting with IEEE 802.15.4 Wireless Personal Area Network (WPAN). The measurement results show that the coexistence between both networks could increase the Frame Error Rate (FER) of the IEEE 802.15.4 networks up to 60% and it could decrease the throughputs of the IEEE 802.11g networks up to 55%.

Keywords: wireless performance analysis, coexistence analysis, IEEE 802.11g, IEEE 802.15.4

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Authors: Hyeon Su Kim, Sungjin Park, Hae Ryung Chang, Hae Rim Jung, Young Zoo Ahn, Yon Hui Kim, Seungyoon Nam

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Ependymoma, one of the most common parenchymal spinal cord tumor, represents 3-6% of all CNS tumor. Especially intracranial ependymomas, which are more frequent in childhood, have a more poor prognosis and more malignant than spinal ependymomas. Although there are growing needs to understand pathogenesis, detailed molecular understanding of pathogenesis remains to be explored. A cancer cell is composed of complex signaling pathway networks, and identifying interaction between genes and/or proteins are crucial for understanding these pathways. Therefore, we explored each ependymoma in terms of differential expressed genes and signaling networks. We used Microsoft Excel™ to manipulate microarray data gathered from NCBI’s GEO Database. To analyze and visualize signaling network, we used web-based PATHOME algorithm and Cytoscape. We show HOX family and NEFL are down-regulated but SCL family is up-regulated in cerebrum and posterior fossa cancers over a spinal cancer, and JAK/STAT signaling pathway and Chemokine signaling pathway are significantly different in the both intracranial ependymoma comparing to spinal ependymoma. We are considering there may be an age-dependent mechanism under different histological pathogenesis. We annotated mutation data of each gene subsequently in order to find potential target genes.

Keywords: systems biology, ependymoma, deg, network analysis

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Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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Authors: Maleh Yassine, Ezzati Abdellah

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Wireless Sensor Networks (WSNs) are currently used in different industrial and consumer applications, such as earth monitoring, health related applications, natural disaster prevention, and many other areas. Security is one of the major aspects of wireless sensor networks due to the resource limitations of sensor nodes. However, these networks are facing several threats that affect their functioning and their life. In this paper we present security attacks in wireless sensor networks, and we focus on a review and analysis of the recent Intrusion Detection schemes in WSNs.

Keywords: wireless sensor networks, security attack, denial of service, IDS, cluster-based model, signature based IDS, hybrid IDS

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Authors: Gkolfo I. Smani, Vasileios Megalooikonomou

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Social influence and influence diffusion have been studied in social networks. However, most existing tasks on this subject focus on static networks. In this paper, the problem of maximizing influence diffusion in dynamic social networks, i.e., the case of networks that change over time, is studied. The DM algorithm is an extension of the MATI algorithm and solves the influence maximization (IM) problem in dynamic networks and is proposed under the linear threshold (LT) and independent cascade (IC) models. Experimental results show that our proposed algorithm achieves a diffusion performance better by 1.5 times than several state-of-the-art algorithms and comparable results in diffusion scale with the Greedy algorithm. Also, the proposed algorithm is 2.4 times faster than previous methods.

Keywords: influence maximization, dynamic social networks, diffusion, social influence, graphs

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Authors: Mera-Martínez Daniela

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Dendropsophus minutus, is a species distributed in South America including the slopes of the Andes, the Amazon basin, forests of southeastern Brazil and in Guyana where tropical forests are characteristic. The relationship of amphibians found in this locality is evidenced by molecular markers, with the objective of analyzing if the geographic distance is influencing the structure of the populations of D. minutus in Guyana; we analyzed 65 sequences from the 3 localities of Guyana where haplotype networks, Mantel Test and phylogeny were realized to know the influence. It was evidenced that there is a haplotypic difference in the locality of Guyana compared to Suriname and French Guyana, but this does not have a correlation with the geographic distance, but this one can be influenced by the conditions of the places.

Keywords: phylogeography, Dendropsophus, geographic distance, molecular markers

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Authors: Linda Smail, Zineb Azouz

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Given a Bayesian network relative to a set I of discrete random variables, we are interested in computing the probability distribution P(S) where S is a subset of I. The general idea is to write the expression of P(S) in the form of a product of factors where each factor is easy to compute. More importantly, it will be very useful to give an interpretation of each of the factors in terms of conditional probabilities. This paper considers a semantic interpretation of the factors involved in computing marginal probabilities in Bayesian networks. Establishing such a semantic interpretations is indeed interesting and relevant in the case of large Bayesian networks.

Keywords: Bayesian networks, D-Separation, level two Bayesian networks, factorization of computation

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L. were in-silico screened using molecular docking and pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect on the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer's therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interaction stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is a spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries toward the rational development of potent anti-Alzheimer agents.

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

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Authors: Muhammet Baldan, Emel Timuçin

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Molecular solubility prediction plays a crucial role in various fields, such as drug discovery, environmental science, and material science. In this study, we compare the performance of five machine learning algorithms—linear regression, support vector machines (SVM), random forests, gradient boosting machines (GBM), and neural networks—for predicting molecular solubility using the AqSolDB dataset. The dataset consists of 9981 data points with their corresponding solubility values. MACCS keys (166 bits), RDKit properties (20 properties), and structural properties(3) features are extracted for every smile representation in the dataset. A total of 189 features were used for training and testing for every molecule. Each algorithm is trained on a subset of the dataset and evaluated using metrics accuracy scores. Additionally, computational time for training and testing is recorded to assess the efficiency of each algorithm. Our results demonstrate that random forest model outperformed other algorithms in terms of predictive accuracy, achieving an 0.93 accuracy score. Gradient boosting machines and neural networks also exhibit strong performance, closely followed by support vector machines. Linear regression, while simpler in nature, demonstrates competitive performance but with slightly higher errors compared to ensemble methods. Overall, this study provides valuable insights into the performance of machine learning algorithms for molecular solubility prediction, highlighting the importance of algorithm selection in achieving accurate and efficient predictions in practical applications.

Keywords: random forest, machine learning, comparison, feature extraction

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

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Bharatendra Rai

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The sequence of words in text data has long-term dependencies and is known to suffer from vanishing gradient problems when developing deep learning models. Although recurrent networks such as long short-term memory networks help to overcome this problem, achieving high text classification performance is a challenging problem. Convolutional recurrent networks that combine the advantages of long short-term memory networks and convolutional neural networks can be useful for text classification performance improvements. However, arriving at suitable hyperparameter values for convolutional recurrent networks is still a challenging task where fitting a model requires significant computing resources. This paper illustrates the advantages of using convolutional recurrent networks for text classification with the help of statistically planned computer experiments for hyperparameter tuning.

Keywords: long short-term memory networks, convolutional recurrent networks, text classification, hyperparameter tuning, Tukey honest significant differences

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Authors: Ramin Karimi

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One of common highly mobile wireless ad hoc networks is Vehicular Ad Hoc Networks. Hence routing in vehicular ad hoc network (VANET) has attracted much attention during the last few years. VANET is characterized by its high mobility of nodes and specific topology patterns. Moreover these networks encounter a significant loss rate and a very short duration of communication. In vehicular ad hoc networks, one of challenging is routing of data due to high speed mobility and changing topology of vehicles. Geographic routing protocols are becoming popular due to advancement and availability of GPS devices. Delay Tolerant Networks (DTNs) are a class of networks that enable communication where connectivity issues like sparse connectivity, intermittent connectivity; high latency, long delay, high error rates, asymmetric data rate, and even no end-to-end connectivity exist. In this paper, we review the existing Geographic Routing Protocols for VANETs and also provide a qualitative comparison of them.

Keywords: vehicular ad hoc networks, mobility, geographic routing, delay tolerant networks

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Authors: Wafa Benaatou, Adnane Latif

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In this document we studied more in detail the Performances of the vertical handover in the networks WLAN, WiMAX, UMTS before studying of it the Procedure of Handoff Vertical, the whole buckled by simulations putting forward the performances of the handover in the heterogeneous networks. The goal of Vertical Handover is to carry out several accesses in real-time in the heterogeneous networks. This makes it possible a user to use several networks (such as WLAN UMTS and WiMAX) in parallel, and the system to commutate automatically at another basic station, without disconnecting itself, as if there were no cut and with little loss of data as possible.

Keywords: vertical handoff, WLAN, UMTS, WIMAX, heterogeneous

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Authors: H. Gorine, M. Ramadan Elmezughi

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In this paper, we investigate security issues and challenges facing researchers in wireless sensor networks and countermeasures to resolve them. The broadcast nature of wireless communication makes Wireless Sensor Networks prone to various attacks. Due to resources limitation constraint in terms of limited energy, computation power and memory, security in wireless sensor networks creates different challenges than wired network security. We will discuss several attempts at addressing the issues of security in wireless sensor networks in an attempt to encourage more research into this area.

Keywords: wireless sensor networks, network security, light weight encryption, threats

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Authors: Muazzam Ali Khan Khattak

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Next Generation Network is combination of different networks having different technologies. Due to mobile nature of nodes the movement of nodes occurs from one network to another network. Multicasting in such networks is still a hot issue of research because the user in today's world wants reliable communication wherever it lies. Due to heterogeneity of NGN it is very difficult to handle reliable multicast communication. In this paper we proposed an improved scheme for reliable multicast communication in next generation networks. Because multicast communication is very important to deliver same data packets to multiple receivers and minimize the network traffic. This new scheme will make the multicast communication in NGN more reliable and efficient.

Keywords: next generation networks, route request, IPT, NACK, ARQ, DTN

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Authors: Angela U. Makolo, Temitayo A. Olagunju

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The knowledge of signaling pathways is central to understanding the biological mechanisms of organisms since it has been identified that in eukaryotic organisms, the number of signaling pathways determines the number of ways the organism will react to external stimuli. Signaling pathways are studied using protein interaction networks constructed from protein-protein interaction data obtained using high throughput experimental procedures. However, these high throughput methods are known to produce very high rates of false positive and negative interactions. In order to construct a useful protein interaction network from this noisy data, computational methods are applied to validate the protein-protein interactions. In this study, a computational technique to identify signaling pathways from a protein interaction network constructed using validated protein-protein interaction data was designed. A weighted interaction graph of the Saccharomyces cerevisiae (Baker’s Yeast) organism using the proteins as the nodes and interactions between them as edges was constructed. The weights were obtained using Bayesian probabilistic network to estimate the posterior probability of interaction between two proteins given the gene expression measurement as biological evidence. Only interactions above a threshold were accepted for the network model. A pathway was formalized as a simple path in the interaction network from a starting protein and an ending protein of interest. We were able to identify some pathway segments, one of which is a segment of the pathway that signals the start of the process of meiosis in S. cerevisiae.

Keywords: Bayesian networks, protein interaction networks, Saccharomyces cerevisiae, signalling pathways

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: cement composite, mechanical properties, molecular dynamics, plasticizer additives

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Authors: H. Y. Jung, Jing Wang, J. H. Park, Hao Shen

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This brief addresses the passivity problem for neural networks with time-varying delays. The aim is focus on establishing the passivity condition of the considered neural networks.

Keywords: neural networks, passivity analysis, time-varying delays, linear matrix inequality

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Authors: S. Vasundra, D. Venkatesh

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Wireless networks have gone through an extraordinary growth in the past few years, and will keep on playing a crucial role in future data communication. The present wireless networks aim to make communication possible anywhere and anytime. With the converging of mobile and wireless communications with Internet services, the boundary between mobile personal telecommunications and wireless computer networks is disappearing. Wireless networks of the next generation need the support of all the advances on new architectures, standards, and protocols. Since an ad hoc network may consist of a large number of mobile hosts, this imposes a significant challenge on the design of an effective and efficient routing protocol that can work well in an environment with frequent topological changes. This paper proposes improved ant colony optimization (IACO) technique. It also maintains load balancing in wireless networks. The simulation results show that the proposed IACO performs better than existing routing techniques.

Keywords: wireless networks, ant colony optimization, load balancing, architecture

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

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Authors: Mohamad Ibrahim Al Ladan

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Social networks, such as Facebook, Myspace, LinkedIn, Google+, and Twitter have experienced exponential growth and a remarkable adoption rate in recent years. They provide attractive means of online social interactions and communications with family, friends, and colleagues from around the corner or across the globe, and they have become an important part of daily digital interactions for more than one and a half billion users around the world. The various personal information sharing practices that social network providers encourage have led to their success as innovative social interaction platforms. However, these practices have resulted in ample concerns with respect to privacy and security from different stakeholders. Addressing these privacy and security concerns in social networks is a must for these networks to be sustainable. Existing security and privacy tools may not be enough to address existing concerns. Some guidelines should be followed to protect users from the existing risks. In this paper, we have investigated and discussed the various privacy and security issues and concerns pertaining to social networks. Moreover, we have classified these privacy and security issues and presented a thorough discussion of the implications of these issues and concerns on the future of the social networks. In addition, we have presented a set of guidelines as precaution measures that users can consider to address these issues and concerns.

Keywords: social networks privacy issues, social networks security issues, social networks privacy precautions measures, social networks security precautions measures

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Authors: Monisha Isaac

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Use of molecular markers for selecting plants with desired traits has been started long back. Due to their heritable characteristics, they are useful for identification and characterization of specific genotypes. The study involves various types of molecular markers used to select multiple desired characters in plants, their properties, and advantages to improve crop productivity in adverse climatological conditions for the purpose of providing food security to fast-growing global population. The study shows that genetic similarities obtained from molecular markers provide more accurate information and the genetic diversity can be better estimated from the genetic relationship obtained from the dendrogram. The information obtained from markers assisted characterization is more suitable for the crops of economic importance like sugarcane.

Keywords: molecular markers, crop productivity, genetic diversity, genotype

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Authors: Afif Saleh Abugharsa

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The IEEE 802.15.4 standard is designed for low-rate wireless personal area networks (LR-WPAN) with focus on enabling wireless sensor networks. It aims to give a low data rate, low power consumption, and low cost wireless networking on the device-level communication. The objective of this study is to investigate the performance of IEEE 802.15.4 based networks using simulation tool. In this project the network simulator 2 NS2 was used to several performance measures of wireless sensor networks. Three scenarios were considered, multi hop network with a single coordinator, star topology, and an ad hoc on demand distance vector AODV. Results such as packet delivery ratio, hop delay, and number of collisions are obtained from these scenarios.

Keywords: ZigBee, wireless sensor networks, IEEE 802.15.4, low power, low data rate

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Authors: M. Dehestani, F. Kamali, M. Klantari Pour, L. Zeidabadi-Nejad

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Chemical bonding between polyethylene glycol (PEG) with pharmaceutical proteins called pegylation is one of the most effective methods of improving the pharmacological properties. The covalent attachment of polyethylene glycol (PEG) to proteins will increase their pharmacologic properties. For the formation of a combination of pegylated protein should first be activated PEG and connected to the protein. Interferons(IFNs) are a family of cytokines which show antiviral effects in front of the biological and are responsible for setting safety system. In this study, the nature and properties of the interaction between active positions of IFNs and polyethylene glycol have been investigated using molecular dynamics simulation. The main aspect of this theoretical work focuses on the achievement of valuable data on the reaction pathways of PEG-IFNs and the transition state energy. Our results provide a new perspective on the interactions, chemical properties and reaction pathways between IFNs and PEG.

Keywords: interaction, interferons, molecular dynamics simulation, polyethylene glycol

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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: A. R. Alesaadi

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Flexible AC transmission system (FACTS) devices have an important rule on expended electrical transmission networks. These devices can provide control of one or more AC transmission system parameters to enhance controllability and increase power transfer capability. In this paper the effect of these devices on reliability of electrical networks is studied and it is shown that using of FACTS devices can improve the reliability of power networks and power quality in electrical networks, significantly.

Keywords: FACTS devices, power networks, power quality, STATCOM

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