Search results for: protein stability

Authors: Jeisson Alejandro Triana, Maria Fernanda Quiceno Vallejo, Patricia del Portillo, Juan Manuel Anzola

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Most of the known antimicrobials so far discovered are secondary metabolites. The potential for new natural products of this category increases as new microbial genomes and metagenomes are being sequenced. Despite the advances, there is no systematic way to interrogate metagenomic clones for their potential to contain clusters of genes related to these pathways. Here we analyzed 52 biosynthetic pathways from the AntiSMASH database at the protein domain level in order to identify domains of high specificity and sensitivity with respect to specific biosynthetic pathways. These domains turned out to have various degrees of divergence at the DNA level. We propose PCR assays targetting such domains in-silico and corroborated one by Sanger sequencing.

Keywords: bioinformatic, anti smash, antibiotics, secondary metabolites, natural products, protein domains

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Authors: Y. Okumuş, A. Tuna, A. T. Seyhan, H. Çelebi

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Useful carbon fibers were derived from chicken feathers (PCFs) based on a two-step pyrolysis method. The collected PCFs were cleaned and categorized as black, white and brown. Differential scanning calorimeter (DSC) and thermo-gravimetric analyzer (TGA) were systemically used to design the pyrolysis steps. Depending on colors, feathers exhibit different glass transition (Tg) temperatures. Long-time heat treatment applied to the feathers emerged influential on the surface quality of the resulting carbon fibers. Fourier Transformation Infrared (FTIR) examination revealed that the extent of disulfide bond cleavage is highly associated with the feather melting stability. Scanning electron microscopy (SEM) examinations were employed to evaluate the morphological changes of feathers after pyrolysis. Of all, brown feathers were found to be the most promising to turn into useful carbon fibers without any trace of melting and shape distortion when pyrolysis was carried out at 230°C for 24 hours and at 450°C for 1 hour.

Keywords: poultry chicken feather, keratin protein fiber, pyrolysis, high carbonaceous fibers

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Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

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Authors: Youn Young Shim, Ji Hye Kim, Jae Youl Cho, Martin J. T. Reaney

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Flaxseed (Linum usitatissimum L.) is gaining popularity in the food industry as a superfood due to its health-promoting properties. The flax plant synthesizes an array of biologically active cyclic peptides or linusorbs (LOs, a.k.a. cyclolinopeptides) from three or more ribosome-derived precursors. [1–9-NαC]-linusorb B3 and [1–9-NαC]-linusorb B2, suppress immunity, induce apoptosis in human epithelial cancer cell line (Calu-3) cells, and inhibit T-cell proliferation, but the mechanism of LOs action is unknown. Using gene expression analysis in nematode cultures and human cancer cell lines, we have observed that LOs exert their activity, in part, through induction of apoptosis. Specific LOs’ properties include: 1) distribution throughout the body after flaxseed consumption; 2) induce heat shock protein (HSP) 70A production as an indicator of stress and address the issue in Caenorhabditis elegans (exposure of nematode cultures to [1–9-NαC]-linusorb B3 induced a 30% increase in production of the HSP 70A protein); 3) induce apoptosis in Calu-3 cells; and 4) modulate regulatory genes in microarray analysis. These diverse activities indicate that LOs might induce apoptosis in cancer cells or act as versatile platforms to deliver a variety of biologically active molecules for cancer therapy.

Keywords: flaxseed, linusorb, cyclic peptide, orbitides, heat shock protein, apoptosis, anti-cancer

Procedia PDF Downloads 137

Authors: Reham Khalaf-Nazzal, Imad Dweikat, Paula Gimenez, Iker Oyenarte, Alfonso Martinez-Cruz, Domonik Muller

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Metal cation transport mediator (CNNM) gene family comprises 4 isoforms that are expressed in various human tissues. Structurally, CNNMs are complex proteins that contain an extracellular N-terminal domain preceding a DUF21 transmembrane domain, a ‘Bateman module’ and a C-terminal cNMP-binding domain. Mutations in CNNM2 cause familial dominant hypomagnesaemia. Growing evidence highlights the role of CNNM2 in neurodevelopment. Mutations in CNNM2 have been implicated in epilepsy, intellectual disability, schizophrenia, and others. In the present study, we aim to elucidate the function of CNNM2 in the developing brain. Thus, we present the genetic origin of symptoms in two family cohorts. In the first family, three siblings of a consanguineous Palestinian family in which parents are first cousins, and consanguinity ran over several generations, presented a varying degree of intellectual disability, cone-rod dystrophy, and autism spectrum disorder. Exome sequencing and segregation analysis revealed the presence of homozygous pathogenic mutation in the CNNM2 gene, the parents were heterozygous for that gene mutation. Magnesium blood levels were normal in the three children and their parents in several measurements. They had no symptoms of hypomagnesemia. The CNNM2 mutation in this family was found to locate in the CBS1 domain of the CNNM2 protein. The crystal structure of the mutated CNNM2 protein was not significantly different from the wild-type protein, and the binding of AMP or MgATP was not dramatically affected. This suggests that the CBS1 domain could be involved in pure neurodevelopmental functions independent of its magnesium-handling role, and this mutation could have affected a protein partner binding or other functions in this protein. In the second family, another autosomal dominant CNNM2 mutation was found to run in a large family with multiple individuals over three generations. All affected family members had hypomagnesemia and hypermagnesuria. Oral supplementation of magnesium did not increase the levels of magnesium in serum significantly. Some affected members of this family have defects in fine motor skills such as dyslexia and dyslalia. The detected mutation is located in the N-terminal part, which contains a signal peptide thought to be involved in the sorting and routing of the protein. In this project, we describe heterogenous clinical phenotypes related to CNNM2 mutations and protein functions. In the first family, and up to the authors’ knowledge, we report for the first time the involvement of CNNM2 in retinal photoreceptor development and function. In addition, we report the presence of a neurophenotype independent of magnesium status related to the CNNM2 protein mutation. Taking into account the different modes of inheritance and the different positions of the mutations within CNNM2 and its different structural and functional domains, it is likely that CNNM2 might be involved in a wide spectrum of neuropsychiatric comorbidities with considerable varying phenotypes.

Keywords: magnesium transport, autosomal recessive, autism, neurodevelopment, CBS domain

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Authors: Yeng Min Yi, Rosli Md Illias, Salehhuddin Hamdan

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Industrial biocatalysis is mainly based on the use of cell free or intracellular enzyme systems. However, the expensive cost and relatively lower operational stability of free enzymes limit practical use in industries. Cell surface display system can be used as a cost-efficient alternative to overcome the laborious purification and substrate transport limitation. In this research, TibA autotransporter from E. coli was used to display Aspergillus fumigatus xylanase (xyn). The amplified xyn was fused in between N-terminal signal peptide and C-terminal β-barrel of TibA. The cloned was transformed and expressed in E. coli BL21 (DE3). Outer membrane localization of TibA-xyn fusion protein was confirmed by SDS PAGE and western blot with expected size of 62.5 kDa. Functional display of xyn was examined by activity assay. Cell surface displayed xyn exhibited the highest activity at 37 °c, 0.3 mM IPTG. As a summary, TibA displaying system has the potential for further industrial applications. Moreover, this is the first report of the display of xylanase using TibA on the surface of E. coli.

Keywords: biocatalysis, cell surface display, Escherichia coli, TibA autotransporter

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Authors: Sarah Gaßmeyer, Nadine Hülsemann, Raphael Stoll, Kenji Miyamoto, Robert Kourist

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Enzymatic racemization allows the smooth interconversion of stereocenters under very mild reaction conditions. Racemases find frequent applications in deracemization and dynamic kinetic resolutions. Arylmalonate decarboxylase (AMDase) from Bordetella Bronchiseptica has high structural similarity to amino acid racemases. These cofactor-free racemases are able to break chemically strong CH-bonds under mild conditions. The racemase-like catalytic machinery of mutant G74C conveys it a unique activity in the racemisation of pharmacologically relevant derivates of 2-phenylpropionic acid (profenes), which makes AMDase G74C an interesting object for the mechanistic investigation of cofactor-independent racemases. Structure-guided protein engineering achieved a variant of this unique racemase with 40-fold increased activity in the racemisation of several arylaliphatic carboxylic acids. By saturation–transfer–difference NMR spectroscopy (STD-NMR), substrate binding during catalysis was investigated. All atoms of the substrate showed interactions with the enzyme. STD-NMR measurements revealed distinct nuclear Overhauser effects in experiments with and without molecular conversion. The spectroscopic analysis led to the identification of several amino acid residues whose variation increased the activity of G74C. While single-amino acid exchanges increased the activity moderately, structure-guided saturation mutagenesis yielded a quadruple mutant with a 40 times higher reaction rate. This study presents STD-NMR as versatile tool for the analysis of enzyme-substrate interactions in catalytically competent systems and for the guidance of protein engineering.

Keywords: racemase, rational protein design, STD-NMR, structure guided saturation mutagenesis

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Authors: Tassia Batista Pessato, Francielli Pires Ribeiro Morais, Fernanda Guimaraes Drummond Silva, Flavia Maria Netto

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Proteins and phenolic compounds can interact mainly by hydrophobic interactions. Those interactions may lead to structural changes in both molecules, which in turn could affect positively or negatively their functional and nutritional properties. Here, the structural changes of whey proteins (WPI) due to interaction with caffeic acid (CA) were investigated by intrinsic and extrinsic fluorescence. The effects of protein-phenolic compounds interactions on the total phenolic content and antioxidant activity were also assessed. The WPI-CA complexes were obtained by mixture of WPI and CA stock solutions in deionized water. The complexation was carried out at room temperature during 60 min, using 0.1 M NaOH to adjust pH at 7.0. The WPI concentration was fixed at 5 mg/mL, whereas the CA concentration varied in order to obtain four different WPI:CA molar relations (1:1; 2:1; 5:1; 10:1). WPI and phenolic solutions were used as controls. Intrinsic fluorescence spectra of the complexes (mainly due to Trp fluorescence emission) were obtained at λex = 280 nm and the emission intensities were measured from 290 to 500 nm. Extrinsic fluorescence was obtained as the measure of protein surface hydrophobicity (S0) using ANS as a fluorescence probe. Total phenolic content was determined by Folin-Ciocalteau and the antioxidant activity by FRAP and ORAC methods. Increasing concentrations of CA resulted in decreasing of WPI intrinsic fluorescence. The emission band of WPI red shifted from 332 to 354 nm as the phenolic concentration increased, which is related to the exposure of Trp residue to the more hydrophilic environment and unfolding of protein structure. In general, the complexes presented lower S0 values than WPI, suggesting that CA hindered ANS binding to hydrophobic sites of WPI. The total phenolic content in the complexes was lower than the sum of two compounds isolated. WPI showed negligible AA measured by FRAP. However, as the relative concentration of CA increased in the complexes, the FRAP values enhanced, indicating that AA measure by this technique comes mainly from CA. In contrast, the WPI ORAC value (82.3 ± 1.5 µM TE/g) suggest that its AA is related to the capacity of H+ transfer. The complexes exhibited no important improvement of AA measured by ORAC in relation to the isolated components, suggesting complexation partially suppressed AA of the compounds. The results hereby presented indicate that interaction of WPI and CA occurred, and this interaction caused a structural change in the proteins. The complexation can either hide or expose antioxidant sites of both components. In conclusion, although the CA can undergo an AA suppression due to the interaction with proteins, the AA of WPI could be enhanced due to protein unfolding and exposure of antioxidant sites.

Keywords: bioactive properties, milk proteins, phenolic acids, protein-phenolic compounds complexation

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Authors: Reham H. Soliman, Noha Noufal, Howayda AbdelAal

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Calcium/calmodulin-dependent serine protein kinase (CASK) belongs to the membrane-associated guanylate kinase (MAGUK) family and has been proposed as a mediator of cell-cell adhesion and proliferation, which can contribute to tumorogenesis. CASK has been linked as a good prognostic factor with some tumor subtypes, while considered as a poor prognostic marker in others. To our knowledge, no sufficient evidence of CASK role in colorectal cancer is available. The aim of this study is to evaluate the expression of Calcium/calmodulin-dependent serine protein kinase (CASK) in non-mucinous colorectal adenocarcinoma and adenomatous polyps as precursor lesions and assess its prognostic significance. The study included 42 cases of conventional colorectal adenocarcinoma and 15 biopsies of adenomatous polyps with variable degrees of dysplasia. They were reviewed for clinicopathological prognostic factors and stained by CASK; mouse, monoclonal antibody using heat-induced antigen retrieval immunohistochemical techniques. The results showed that CASK protein was significantly overexpressed (p <0.05) in CRC compared with adenoma samples. The CASK protein was overexpressed in the majority of CRC samples with 85.7% of cases showing moderate to strong expression, while 46.7% of adenomas were positive. CASK overexpression was significantly correlated with both TNM stage and grade of differentiation (p <0.05). There was a significantly higher expression in tumor samples with early stages (I/II) rather than advanced stage (III/IV) and with low grade (59.5%) rather than high grade (40.5%). Another interesting finding was found among the adenomas group, where the stronger intensity of staining was observed in samples with high grade dysplasia (33.3%) than those of lower grades (13.3%). In conclusion, this study shows that there is significant overexpression of CASK protein in CRC as well as in adenomas with high grade dysplasia. This indicates that CASK is involved in the process of carcinogenesis and functions as a potential trigger of the adenoma-carcinoma cascade. CASK was significantly overexpressed in early stage and low-grade tumors rather than tumors with advanced stage and higher histological grades. This suggests that CASK protein is a good prognostic factor. We suggest that CASK affects CRC in two different ways derived from its physiology. CASK as part of MAGUK family can stimulate proliferation and through its cell membrane localization and as a mediator of cell-cell adhesion might contribute in tumor confinement and localization.

Keywords: CASK, colorectal cancer, overexpression, prognosis

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Authors: Marzieh Zarei

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Well instability is one of the most fundamental challenges faced by the oil and gas industry. Well wall stability analysis is a gap to be filled in the oil industry. The collection of static data such as well logging leads to the construction of a geomechanical numerical model, which will help in assessing the probable risks in future drilling. In this paper, geomechanical model was designed, and mechanical properties of the rock was determined at all points of the model. It was found the safe mud window was determined and the minimum and maximum mud pressures were determined in the ranges of 70-60 MPa and 110-100 MPa, respectively.

Keywords: geomechanics, numerical model, well stability, in-situ stress, underbalanced drilling

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Authors: J. O. Idoko, C. N. Michael, T. O. Fasuan

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This study investigated the effects of cooking time, seed-to-water ratio and soaking time on proximate and functional properties of African walnut seed using Box-Behnken design and Response Surface Methodology (BBD-RSM) with a view to increase its utilization in the food industry. African walnut seeds were sorted washed, soaked, cooked, dehulled, sliced, dried and milled. Proximate analysis and functional properties of the samples were evaluated using standard procedures. Data obtained were analyzed using descriptive and inferential statistics. Quadratic models were obtained to predict the proximate and functional qualities as a function of cooking time, seed-to-water ratio and soaking time. The results showed that the crude protein ranged between 11.80% and 23.50%, moisture content ranged between 1.00% and 4.66%, ash content ranged between 3.35% and 5.25%, crude fibre ranged from 0.10% to 7.25% and carbohydrate ranged from 1.22% to 29.35%. The functional properties showed that soluble protein ranged from 16.26% to 42.96%, viscosity ranged from 23.43 mPas to 57 mPas, emulsifying capacity ranged from 17.14% to 39.43% and water absorption capacity ranged from 232% to 297%. An increase in the volume of water used during cooking resulted in loss of water soluble protein through leaching, the length of soaking time and the moisture content of the dried product are inversely related, ash content is inversely related to the cooking time and amount of water used, extraction of fat is enhanced by increase in soaking time while increase in cooking and soaking times result into decrease in fibre content. The results obtained indicated that African walnut could be used in several food formulations as protein supplement and binder.

Keywords: African walnut, functional properties, proximate analysis, response surface methodology

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Authors: Helena M. Wilhelm, Paulo O. Fernandes, Laís P. Dill, Kethlyn G. Moscon

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The use of vegetable oil (or natural ester) as an insulating fluid in electrical transformers is a trend that aims to contribute to environmental preservation since it is biodegradable and non-toxic. Besides, vegetable oil has high flash and combustion points, being considered a fire safety fluid. However, vegetable oil is usually less stable towards oxidation than mineral oil. Both insulating fluids, mineral and vegetable oils, need to be tested periodically according to specific standards. Oxidation stability can be determined by the induction period measured by conductivity method (Rancimat) by monitoring the effectivity of oil’s antioxidant additives, a methodology already developed for food application and biodiesel but still not standardized for insulating fluids. Besides adequate oxidation stability, fluids must be compatible with transformer's construction materials under normal operating conditions to ensure that damage to the oil and parts of the transformer does not occur. ASTM standard and Brazilian normative differ in parameters evaluated, which reveals the need to regulate tests for each oil type. The aim of this study was to assess oxidation stability and compatibility of vegetable oils to suggest the best way to assure a viable performance of vegetable oil as transformer insulating fluid. The determination of the induction period for several vegetable insulating oils from the local market by using Rancimat was carried out according to BS EN 14112 standard, at different temperatures (110, 120, and 130 °C). Also, the compatibility of vegetable oil was assessed according to ASTM and ABNT NBR standards. The main results showed that the best temperature for use in the Rancimat test is 130 °C, which allows a better observation of conductivity change. The compatibility test results presented differences between vegetable and mineral oil standards that should be taken into account in oil testing since materials compatibility and oxidation stability are essential for equipment reliability.

Keywords: compatibility, Rancimat, natural ester, vegetable oil

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Authors: S. Chandrasekaran, P. A. Kiran

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Increasing demand for large-sized Floating, Storage and Regasification Units (FSRUs) for oil and gas industries led to the development of novel geometric form of Buoyant Leg Storage and Regasification Platform (BLSRP). BLSRP consists of a circular deck supported by six buoyant legs placed symmetrically with respect to wave direction. Circular deck is connected to buoyant legs using hinged joints, which restrain transfer of rotational response from the legs to deck and vice-versa. Buoyant legs are connected to seabed using taut moored system with high initial pretension, enabling rigid body motion in vertical plane. Encountered environmental loads induce dynamic tether tension variations, which in turn affect stability of the platform. The present study investigates Mathieu stability of BLSRP under the postulated tether pullout cases by inducing additional tension in the tethers. From the numerical studies carried out, it is seen that postulated tether pullout on any one of the buoyant legs does not result in Mathieu type instability even under excessive tether tension. This is due to the presence of hinged joints, which are capable of dissipating the unbalanced loads to other legs. However, under tether pullout of consecutive buoyant legs, Mathieu-type instability is observed.

Keywords: offshore platforms, stability, postulated failure, dynamic tether tension

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Authors: Eliska Oberhofnerova, Milos Panek, Stepan Hysek, Martin Lexa

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Nowadays the use of wood, both indoors and outdoors, is constantly increasing. However wood is a natural organic material and in the exterior is subjected to a degradation process caused by abiotic factors (solar radiation, rain, moisture, wind, dust etc.). This process affects only surface layers of wood but neglecting some of the basic rules of wood protection leads to increased possibility of biological agents attack and thereby influences a function of the wood element. The process of wood degradation can be decreased by proper surface treatment, especially in the case of less naturally durable wood species, as spruce. Modern coating systems are subjected to many requirements such as colour stability, hydrophobicity, low volatile organic compound (VOC) content, long service life or easy maintenance. The aim of this study is to evaluate the colour stability of spruce wood (Picea abies), as the basic parameter indicating the coating durability, treated with two layers of transparent natural oil wood stain and exposed to outdoor conditions. The test specimens were exposed for 2 years to natural weathering and 2000 hours to artificial weathering in UV-chamber. The colour parameters were measured before and during exposure to weathering by the spectrophotometer according to CIELab colour space. The comparison between untreated and treated wood and both testing procedures was carried out. The results showed a significant effect of coating on the colour stability of wood, as expected. Nevertheless, increasing colour changes of wood observed during the exposure to weathering differed according to applied testing procedure - natural and artificial.

Keywords: colour stability, natural and artificial weathering, spruce wood, transparent coating

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Authors: Amir A. Beltagi, Ahmed R. Abdelbaki

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Background: Core stability training has recently attracted attention for optimizing performance and improving muscle balance for healthy and unhealthy individuals. The purpose of this study was to investigate the effect of beginner’s core stability exercises on the trunk flexors’/extensors’ peak torque ratio and trunk flexors’ and extensors’ peak torques. Methods: Thirty five healthy individuals, randomly assigned into two groups; experimental (group I) and control (group II), participated in the study. Group I involved 20 participants (10 male & 10 female) with mean ±SD age, weight, and height of 20.7±2.4 years, 66.5±12.1 kg and 166.7±7.8 cm respectively. Group II involved 15 participants (6 male & 9 female) with mean ±SD age, weight, and height of 20.3±0.61 years, 68.57±12.2 kg and 164.28 ±7.59 cm respectively. Data were collected using the Biodex Isokinetic system. The participants were tested twice; before and after a 6-week period during which the experimental group performed a core stability training program. Findings: Statistical analysis using the 2x2 Mixed Design ANOVA revealed that there were no significant differences in the trunk flexors’/extensors’ peak torque ratio between the ‘pre’ and ‘post’ tests for either group (p > 0.025). Moreover, there were no significant differences in the trunk flexors’/extensors’ ratios between both groups at either test (p > 0.025). Meanwhile, the 2x2 Mixed Design MANOVA revealed that there were significant differences in the trunk flexors’ and extensors’ peak torques between the ‘pre’ and ‘post’ tests for group I (p < 0.025), while there were no significant differences inbetween for group II (p > 0.025). Moreover, there were no significant differences between both groups for the tested muscles’ peak torques at either test except for that of the trunk flexors at the ‘post’ test only (p < 0.025). Interpretation: The improvement in muscle performance indicated by the increase in the trunk flexors’ and extensors’ peak torques in the experimental group recommends including core stability training in the exercise programs that aim to improve muscle performance.

Keywords: core stability, isokinetic, trunk muscles, muscle balance

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Authors: Gulyas Erzsebet

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The multimerisation of proteins is a common feature of many cellular processes; however, it could also impair protein functions and/or be associated with the occurrence of diseases. Thus, development of a research tool monitoring the appearance/presence of multimeric protein forms has great importance for a variety of research fields. Such a tool is potentially applicable in the ante-mortem diagnosis of certain conformational diseases, such as transmissible spongiform encephalopathies (TSE) and Alzheimer’s disease. These conditions are accompanied by the appearance of aggregated protein multimers, present in low concentrations in various tissues. This detection is particularly relevant for TSE where the handling of tissues derived from affected individuals and of meat products of infected animals have become an enormous health concern. Here we demonstrate the potential of such a multimer detection approach in TSE by developing a facile approach. The Biospiral-Detect system resembles a traditional sandwich ELISA, except that the capturing antibody that is attached to a solid surface and the detecting antibody is directed against the same or overlapping epitopes. As a consequence, the capturing antibody shields the epitope on the captured monomer from reacting with the detecting antibody, therefore monomers are not detected. Thus, MDS is capable of detecting only protein multimers with high specificity. We developed an alternative system as well, where RNA aptamers were employed instead of monoclonal antibodies. In order to minimize degradation, the 3' and 5' ends of the aptamer contained deoxyribonucleotides and phosphorothioate linkages. When compared the monoclonal antibodies-based system with the aptamers-based one, the former proved to be superior. Thus all subsequent experiments were conducted by employing the Biospiral -Detect modified sandwich ELISA kit. Our approach showed an order of magnitude higher sensitivity toward mulimers than monomers suggesting that this approach may become a valuable diagnostic tool for conformational diseases that are accompanied by multimerization.

Keywords: diagnosis, ELISA, Prion, TSE

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Authors: R. H. Bustos, L. Martinez, J. García, F. Suárez

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MRP1 (Multi-drug resistance associated protein 1) and MRP2 (Multi-drug resistance associated protein 2) are two proteins belonging to the transporters of ABC (ATP-Binding Cassette). These transporter proteins are involved in the efflux of several biological drugs and xenobiotic and also in multiple physiological, pathological and pharmacological processes. Evidence has been found that there is a correlation among different polymorphisms found and their clinical implication in the resistance to antiepileptic, chemotherapy and anti-infectious drugs. In our study, exonic regions of MRP1/ABCC1 y MRP2/ABCC2 were studied in the Colombian population, specifically in the region of the central Savannah (Cundinamarca) to determinate SNP (Single Nucleotide Polymorphisms) and determinate its allele frequency and its genomics frequency. Results showed that for our population, SNP are found that have been previously reported for MRP1/ABCC1 (rs200647436, rs200624910, rs150214567) as well as for MRP2/ABCC2 (rs2273697, rs3740066, rs142573385, rs17216212). In addition, 13 new SNP were identified. Evidences show an important clinic correlation for polymorphisms rs3740066 and rs2273697. The study object population displays genetic variability as compared to the one reported in other populations.

Keywords: ATP-binding cassette (ABCC), Colombian population, multidrug-resistance protein (MRP), pharmacogenetic, single nucleotide polymorphism (SNP)

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Authors: Somyoung Shin, Donghun Jeong, Yeoil Yun

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South Korea continuously installed tunnels in consideration of the safety and operation efficiency, and the number of installed tunnels has doubled over the past ten years. The tunnel section is designed based on the guidelines, but the tunnel entrance becomes narrow due to dark adaptation and pressure. In fact, around 13% of traffic in expressways of Japan happens at the entrance, leading to congestion and rear-ends collision accidents. Therefore, this study aims to analyze the stability from the expansion of the shoulder width in the tunnel entrance by applying a virtual reality driving simulator in order to reduce the accidents that happen in the tunnel entrance. To compare the driving stability based on the changes in the width of the right shoulder under the same condition, a virtual reality driving simulator is used to conduct an experiment on 30 subjects in their 20s to 60s and to provide a more practical virtual reality driving environment, and an experiment map is designed based on actual roads as the background to conduct the experiment. The right shoulder is classified into 2.5m and 3.0m based on the design guidelines of the expressways and the road structure installation regulations. The experimenters' experiment order is decided randomly. As a result of analyzing the average speed, it was displayed as 100.73km/h when the shoulder width was 2.5m and 101.69km/h when the shoulder width was 3.0m and as a result of conducting t-test analysis, the p-value appeared as more than 0.05 in the significance level of 95%, so it was statistically insignificant. Also, as a result of analyzing the speed deviation between the average driving speed of the analyzed interval and the average driving speed upon entering the tunnel, it was displayed as 3.06km/h when the shoulder width was 2.5m and 1.87km/h when the shoulder width was 3.0m and as a result of conducting t-test analysis, the p-value appeared as less than 0.05 in the significance level of 95%, so it was statistically significant. This means that when the shoulder width is 3.0m, there is stability in terms of the driving stability compared to when it is 2.5m. Therefore, it is considered that when new roads are constructed in Korea, the right shoulder width should be installed as 3.0m to enhance the driving stability.

Keywords: driving stability, shoulder width, tunnel, virtual reality driving simulator

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Authors: Larifah Mohd Sidik, Anuar Kasa

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In recent years, the demands for raw water are increasing along with the growth of the economy and population. Hence, the need for the construction and operation of dams is one of the solutions for the management of water resources problems. The stability of the embankment should be taken into consideration to evaluate the safety of retaining water. The safety of the dam is mostly based on numerous measurable components, for instance, seepage flowrate, pore water pressure and deformation of the embankment. Seepage and slope stability is the primary and most important reason to ascertain the overall safety behavior of the dams. This research study was conducted to evaluate static condition seepage and slope stability performances of Batu dam which is located in Kuala Lumpur capital city. The numerical solution Geostudio-2012 software was employed to analyse the seepage using finite element method, SEEP/W and slope stability using limit equilibrium method, SLOPE/W for three different cases of reservoir level operations; normal and flooded condition. Results of seepage analysis using SEEP/W were utilized as parental input for the analysis of SLOPE/W. Sensitivity analysis on hydraulic conductivity of material was done and calibrated to minimize the relative error of simulation SEEP/W, where the comparison observed field data and predicted value were also carried out. In seepage analysis, such as leakage flow rate, pore water distribution and location of a phreatic line are determined using the SEEP/W. The result of seepage analysis shows the clay core effectively lowered the phreatic surface and no piping failure is shown in the result. Hence, the total seepage flux was acceptable and within the permissible limit.

Keywords: earth dam, dam safety, seepage, slope stability, pore water pressure

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Authors: Syeda Fahria Hoque Mimmi

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Many new and promising treatments for reducing or diminishing the adverse effects of microorganisms are being discovered day by day. On the other hand, the dairy industry is accelerating the economic wheel of Bangladesh. Considering all these facts, new thoughts were developed to isolate milk proteins by the present experiment for opening up a new era of developing natural antibiotics from milk. Lactoferrin, an iron-binding glycoprotein with multifunctional properties, is crucial to strengthening the immune system and also useful for commercial applications. The protein’s iron-binding capacity makes it undoubtedly advantageous to immune system modulation and different bacterial strains. For fulfilling the purpose, 4 of raw and 17 of commercially available milk samples were collected from different farms and stores in Bangladesh (Dhaka, Chittagong, and Cox’s Bazar). Protein quantification by nanodrop technology has confirmed that raw milk samples have better quantities of protein than the commercial ones. All the samples were tested for their antimicrobial activity against 18 pathogens, where raw milk samples showed a higher percentage of antibacterial activity. In addition to this, SDS-PAGE (Sodium Dodecyl Sulfate–Polyacrylamide Gel Electrophoresis) was performed to identify lactoferrin in the milk samples. Lactoferrin was detected in 9 samples from which 4 were raw milk samples. Interestingly, Streptococcus pyogenes, Klebsiella pneumoniae, Bacillus cereus, Pseudomonas aeruginosa, Vibrio cholera, Staphylococcus aureus, and enterotoxigenic E. coli significantly displayed sensitivity against lactoferrin collected from raw milk. Only Bacillus cereus, Pseudomonas aeruginosa, Streptococcus pneumonia, Enterococcus faecalis, and ETEC (Enterotoxigenic Escherichia coli) were susceptible to lactoferrin obtained from a commercial one. This study suggested that lactoferrin might be used as the potential alternative of antibiotics for many diseases and also can be used to reduce microbial deterioration in the food and feed industry.

Keywords: alternative of antibiotics, commercially available milk, lactoferrin, nanodrop technology, pathogens, raw milk

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Authors: Salah Belaidi

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We have carried out extensive and in-depth research to search for bioactive compounds based on Algerian plants. A selection of 50 ligands from Algerian medicinal plants. Several compounds used in herbal medicine have been drawn using Marvin Sketch software. We determined the three-dimensional structures of the ligands with the MMFF94 force field in order to prepare these ligands for molecular docking. The 3D protein structure of the SARS-CoV-2 main protease was taken from the Protein Data Bank. We used AutoDockVina software to apply molecular docking. The hydrogen atoms were added during the molecular docking process, and all the twist bonds of the ligands were added using the (ligand) module in the AutoDock software. The COVID-19 main protease (Mpro) is a key enzyme that plays a vital role in viral transcription and mediating replication, so it is a very attractive drug target for SARS-CoV-2. In this work, an evaluation was carried out on the biologically active compounds present in these selected medicinal plants as effective inhibitors of the protease enzyme of COVID-19, with an in-depth computational calculation of the molecular docking using the Autodock Vina software. The top 7 ligands: Phloroglucinol, Afzelin, Myricetin-3-O- rutinosidTricin 7-neohesperidoside, Silybin, Silychristinthat and Kaempferol are selected among the 50 molecules studied which are Algerian medicinal plants, whose selection is based on the best binding energy which is relatively low compared to the reference molecule with binding affinities of -9.3, -9.3, -9, -8.9, -8 .5, 8.3 and -8.3 kcal mol-1 respectively. Then, we analyzed the ADME properties of the best7 ligands using the web server SwissADME. Two ligands (Silybin, Silychristin) were found to be potential candidates for the discovery and design of novel drug inhibitors of the protease enzyme of SARS-CoV-2. The stability of the two ligands in complexing with the Mpro protease was validated by molecular dynamics simulation; they revealed a stable trajectory in both techniques, RMSD and RMSF, by showing molecular properties with coherent interactions in molecular dynamics simulations. Finally, we conclude that the Silybin ligand forms a more stable complex with the Mpro protease compared to the Silychristin ligand.

Keywords: COVID-19, medicinal plants, molecular docking, ADME properties, molecular dynamics

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Authors: Guillaume Lemahieu, Matthias Sentis, Giovanni Brambilla, Gérard Meunier

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Static Multiple Light Scattering (SMLS) has been shown to be a straightforward technique for the characterization of colloidal dispersions without dilution, as multiply scattered light in backscattered and transmitted mode is directly related to the concentration and size of scatterers present in the sample. In this view, the use of SMLS for stability measurement of various dispersion types has already been widely described in the literature. Indeed, starting from a homogeneous dispersion, the variation of backscattered or transmitted light can be attributed to destabilization phenomena, such as migration (sedimentation, creaming) or particle size variation (flocculation, aggregation). In a view to investigating more on the dispersibility of colloidal suspensions, an experimental set-up for “at the line” SMLS experiment has been developed to understand the impact of the formulation parameters on particle size and dispersibility. The SMLS experiment is performed with a high acquisition rate (up to 10 measurements per second), without dilution, and under direct agitation. Using such experimental device, SMLS detection can be combined with the Hansen approach to optimize the dispersing and stabilizing properties of TiO₂ particles. It appears that the dispersibility and the stability spheres generated are clearly separated, arguing that lower stability is not necessarily a consequence of poor dispersibility. Beyond this clarification, this combined SMLS-Hansen approach is a major step toward the optimization of dispersibility and stability of colloidal formulations by finding solvents having the best compromise between dispersing and stabilizing properties. Such study can be intended to find better dispersion media, greener and cheaper solvents to optimize particles suspensions, reduce the content of costly stabilizing additives or satisfy product regulatory requirements evolution in various industrial fields using suspensions (paints & inks, coatings, cosmetics, energy).

Keywords: dispersibility, stability, Hansen parameters, particles, solvents

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Authors: D. Dixon, J. Nicol, J. A. Coulter, E. Harrison

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The ease with which they can be functionalized, combined with their excellent biocompatibility, make gold nanoparticles (AuNPs) ideal candidates for various applications in nanomedicine. Indeed several promising treatments are currently undergoing human clinical trials (CYT-6091 and Auroshell). A successful nanoparticle treatment must first evade the immune system, then accumulate within the target tissue, before enter the diseased cells and delivering the payload. In order to create a clinically relevant drug delivery system, contrast agent or radiosensitizer, it is generally necessary to functionalize the AuNP surface with multiple groups; e.g. Polyethylene Glycol (PEG) for enhanced stability, targeting groups such as antibodies, peptides for enhanced internalization, and therapeutic agents. Creating and characterizing the biological response of such complex systems remains a challenge. The two commonly used methods to attach multiple groups to the surface of AuNPs are the creation of a mixed monolayer, or by binding groups to the AuNP surface using a bi-functional PEG linker. While some excellent in-vitro and animal results have been reported for both approaches further work is necessary to directly compare the two methods. In this study AuNPs capped with both PEG and a Receptor Mediated Endocytosis (RME) peptide were prepared using both mixed monolayer and PEG linker approaches. The PEG linker used was SH-PEG-SGA which has a thiol at one end for AuNP attachment, and an NHS ester at the other to bind to the peptide. The work builds upon previous studies carried out at the University of Ulster which have investigated AuNP synthesis, the influence of PEG on stability in a range of media and investigated intracellular payload release. 18-19nm citrate capped AuNPs were prepared using the Turkevich method via the sodium citrate reduction of boiling 0.01wt% Chloroauric acid. To produce PEG capped AuNPs, the required amount of PEG-SH (5000Mw) or SH-PEG-SGA (3000Mw Jenkem Technologies) was added, and the solution stirred overnight at room temperature. The RME (sequence: CKKKKKKSEDEYPYVPN, Biomatik) co-functionalised samples were prepared by adding the required amount of peptide to the PEG capped samples and stirring overnight. The appropriate amounts of PEG-SH and RME peptide were added to the AuNP to produce a mixed monolayer consisting of approximately 50% PEG and 50% RME. The PEG linker samples were first fully capped with bi-functional PEG before being capped with RME peptide. An increase in diameter from 18-19mm for the ‘as synthesized’ AuNPs to 40-42nm after PEG capping was observed via DLS. The presence of PEG and RME peptide on both the mixed monolayer and PEG linker co-functionalized samples was confirmed by both FTIR and TGA. Bi-functional PEG linkers allow the entire AuNP surface to be capped with PEG, enabling in-vitro stability to be achieved using a lower molecular weight PEG. The approach also allows the entire outer surface to be coated with peptide or other biologically active groups, whilst also offering the promise of enhanced biological availability. The effect of mixed monolayer versus PEG linker attachment on both stability and non-specific protein corona interactions was also studied.

Keywords: nanomedicine, gold nanoparticles, PEG, biocompatibility

Procedia PDF Downloads 340

Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Atlal El-Assaad

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Viruses change with time through mutations and result in new variants that may persist or disappear. A Mutation refers to an actual change in the virus genetic sequence, and a variant is a viral genome that may contain one or more mutations. Critical mutations may cause the virus to be more transmissible, with high disease severity, and more vulnerable to diagnostics, therapeutics, and vaccines. Thus, variants carrying such mutations may increase the risk to human health and are considered variants of concern (VOC). Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) - the contagious in humans, positive-sense single-stranded RNA virus that caused coronavirus disease 2019 (COVID-19) - has been studied thoroughly, and several variants were revealed across the world with their corresponding mutations. SARS-CoV-2 has four structural proteins, known as the S (spike), E (envelope), M (membrane), and N (nucleocapsid) proteins, but prior study and vaccines development focused on genetic mutations in the S protein due to its vital role in allowing the virus to attach and fuse with the membrane of a host cell. Specifically, subunit S1 catalyzes attachment, whereas subunit S2 mediates fusion. In this perspective, we studied all charged amino acid mutations of the SARS-CoV-2 viral spike protein S1 when bound to Antibody CC12.1 in a crystal structure and assessed the effect of different mutations. We generated all missense mutants of SARS-CoV-2 protein amino acids (AAs) within the SARS-CoV-2:CC12.1 complex model. To generate the family of mutants in each complex, we mutated every charged amino acid with all other charged amino acids (Lysine (K), Arginine (R), Glutamic Acid (E), and Aspartic Acid (D)) and studied the new binding of the complex after each mutation. We applied Poisson-Boltzmann electrostatic calculations feeding into free energy calculations to determine the effect of each mutation on binding. After analyzing our data, we identified charged amino acids keys for binding. Furthermore, we validated those findings against published experimental genetic data. Our results are the first to propose in silico potential life-threatening mutations of SARS-CoV-2 beyond the present mutations found in the five common variants found worldwide.

Keywords: SARS-CoV-2, variant, ionic amino acid, protein-protein interactions, missense mutation, AESOP

Procedia PDF Downloads 113

Authors: Nikolai Bertelsen, Robert A. Alphinas, Klaus B. Orskov

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The shortest possible tool stickout has been the traditional go-to approach with expectations of increased stability and productivity. However, experimental studies at Danish Advanced Manufacturing Research Center (DAMRC) have proven that for some tool stickout lengths, there exist local productivity optimums when utilizing the Stability Lobe Diagrams for chatter avoidance. This contradicts with traditional logic and the best practices taught to machinists. This paper explores the vibrational characteristics and behaviour of a milling system over the tool stickout length. The experimental investigation has been conducted by tap testing multiple endmills where the tool stickout length has been varied. For each length, the modal parameters have been recorded and mapped to visualize behavioural tendencies. Furthermore, the paper explores the correlation between the modal parameters and the Stability Lobe Diagram to outline the influence and importance of each parameter in a multi-mode system. The insights are conceptualized into a tool tuning approximation solution. It builds on an almost linear change in the natural frequencies when amending tool stickout, which results in changed positions of the Chatter-free Stability Lobes. Furthermore, if the natural frequency of two modes become too close, it will onset of the dynamic absorber effect phenomenon. This phenomenon increases the critical stable depth of cut, allowing for a more stable milling process. Validation tests on the tool tuning approximation solution have shown varying success of the solution. This outlines the need for further research on the boundary conditions of the solution to understand at which conditions the tool tuning approximation solution is applicable. If the conditions get defined, the conceptualized tool tuning approximation solution outlines an approach for quick and roughly approximating tool stickouts with the potential for increased stiffness and optimized productivity.

Keywords: milling, modal parameters, stability lobes, tap testing, tool tuning

Procedia PDF Downloads 157

Authors: Sri Satya Antarlina, Elok Zubaidah, Teti Istiana, Harijono

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Sorghum bicolor (Sorghum bicolor L. Moench) has the potential as a flour for gluten-free food products. Sorghum flour production needs grain soaking treatment. Soaking can reduce the tannin content which is an anti-nutrient, so it can increase the protein digestibility. Fine particle size decreases the yield of flour, so it is necessary to study various particle sizes to increase the yield. This study aims to determine the characteristics of sorghum flour in the treatment of soaking peeled grain and particle size. The material of white sorghum varieties KD-4 from farmers in East Java, Indonesia. Factorial randomized factorial design (two factors), repeated three times, factor I were the time of grain soaking (five levels) that were 0, 12, 24, 36, and 48 hours, factor II was the size of the starch particles sifted with a fineness level of 40, 60, 80, and 100 mesh. The method of making sorghum flour is grain peeling, soaking peeled grain, drying using the oven at 60ᵒC, milling, and sieving. Physico-chemical analysis of sorghum flour. The results show that there is an interaction between soaking time of grain with the size of sorghum flour particles. Interaction in yield of flour, L* color (brightness level), whiteness index, paste properties, amylose content, protein content, bulk density, and protein digestibility. The method of making sorghum flour through the soaking of peeled grain and the difference in particle size has an important role in producing the physicochemical properties of the specific flour. Based on the characteristics of sorghum flour produced, it is determined the method of making sorghum flour through sorghum grain soaking for 24 hours, the particle size of flour 80 mesh. The sorghum flour with characteristic were 24.88% yield of flour, 88.60 color L* (brightness level), 69.95 whiteness index, 3615 Cp viscosity, 584.10 g/l of bulk density, 24.27% db protein digestibility, 90.02% db starch content, 23.4% db amylose content, 67.45% db amylopectin content, 0.22% db crude fiber content, 0.037% db tannin content, 5.30% db protein content, ash content 0.18% db, carbohydrate content 92.88 % db, and 1.94% db fat content. The sorghum flour is recommended for cookies products.

Keywords: characteristic, sorghum (Sorghum bicolor L. Moench) flour, grain soaking, particle size, physicochemical properties

Procedia PDF Downloads 162

Authors: Z. O. Apotiola, J. F. Fashakin

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This project studied the production and evaluation of jam produced from pineapple and grape at different level of ratio (90:10, 80:20, 70:30, 60:40, 50:50, and 100%). The proximate and sensory properties were determined using standard methods. The (GDZ) was the highest for protein, moisture, fat and ash, (KFJ) was the highest for carbohydrate. There were significant differences (p<0.05) in samples (PAB, GDZ, BEN) for moisture. Also, there were significant differences (p<0.05) in samples (PAB, BBL, GDZ, KFJ) for protein. There were significant differences (p<0.05) in samples (PAB, BBL, BEN) for carbohydrate. Also, there were significant differences (p<0.05) in samples (PAB, BBL, QCM, GDZ, BEN) for fat and there were significant differences (p<0.05) in samples (PAB, BBL, GDZ) for ash. (KFJ) was the highest for pH, (BBL and QCM) was the highest for Vitamin C; (GDZ) was the highest for titratable acidity. For sensory properties, for aroma, colour, flavour, and overall acceptability were tested using panellists; the result showed that (KFJ) had the highest for all samples. From the results of chemical and sensory characteristics sample BBL was the best combination.

Keywords: chemical, characteristic, combination, titratable, sensory, significant

Procedia PDF Downloads 275

Authors: Mohammad Hossein Mohammadi Sanjani, Ashknaz Oraee, Oriol Gomis Bellmunt, Vinicius Albernaz Lacerda Freitas

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The use of distributed and renewable sources in power systems has grown significantly, recently. One the most popular sources are wind farms which have grown massively. However, ¬wind farms are connected to the grid, this can cause problems such as reduced voltage stability, frequency fluctuations and reduced dynamic stability. Variable speed generators (asynchronous) are used due to the uncontrollability of wind speed specially Doubley Fed Induction Generators (DFIG). The most important disadvantage of DFIGs is its sensitivity to voltage drop. In the case of faults, a large volume of reactive power is induced therefore, use of FACTS devices such as SVC and STATCOM are suitable for improving system output performance. They increase the capacity of lines and also passes network fault conditions. In this paper, in addition to modeling the reactive power control system in a DFIG with converter, FACTS devices have been used in a DFIG wind turbine to improve the stability of the power system containing two synchronous sources. In the following paper, recent optimal control systems have been designed to minimize fluctuations caused by system disturbances, for FACTS devices employed. For this purpose, a suitable method for the selection of nine parameters for MPSH-phase-post-phase compensators of reactive power compensators is proposed. The design algorithm is formulated ¬¬as an optimization problem searching for optimal parameters in the controller. Simulation results show that the proposed controller Improves the stability of the network and the fluctuations are at desired speed.

Keywords: renewable energy sources, optimization wind power plant, stability, reactive power compensator, double-feed induction generator, optimal control, genetic algorithm

Procedia PDF Downloads 95

Authors: Debesh R. Roy

Abstract:

The fundamental issue in understanding the origin and growth mechanism of nanomaterials, from a fundamental unit is a big challenging problem to the scientists. Recently, an immense attention is generated to the researchers for prediction of exceptionally stable atomic cluster units as the building units for future smart materials. The present study is a systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., BxMg3 (x=1-5) is performed, in search for exceptional and/ or unusual stable motifs. A very popular hybrid exchange-correlation functional, B3LYP as proposed by A. D. Becke along with a higher basis set, viz., 6-31+G[d,p] is employed for this purpose under the density functional formalism. The magic stability among the concerned clusters is explained using the jellium model. It is evident from the present study that the magic stability of B4Mg3 cluster arises due to the jellium shell closure.

Keywords: atomic clusters, density functional theory, jellium model, magic clusters, smart nanomaterials

Procedia PDF Downloads 528