Search results for: molecular dipole moment
2641 Molecular Characterization and Phylogenetic Analysis of Capripoxviruses from Outbreak in Iran 2021
Authors: Maryam Torabi, Habibi, Abdolahi, Mohammadi, Hassanzadeh, Darban Maghami, Baghi
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Sheeppox Virus (SPPV) and goatpox virus (GTPV) are considerable diseases of sheep, and goats, caused by viruses of the Capripoxvirus (CaPV) genus. They are responsible for economic losses. Animal mortality, morbidity, cost of vaccinations, and restrictions in animal products’ trade are the reasons of economic losses. Control and eradication of CaPV depend on early detection of outbreaks so that molecular detection and genetic analysis could be effective to this aim. This study was undertaken to molecularly characterize SPPV and GTPV strains that have been circulating in Iran. 120 skin papules and nodule biopsies were collected from different regions of Iran and were examined for SPPV, GTPV viruses using TaqMan Real -Time PCR. Some of these amplified genes were sequenced, and phylogenetic trees were constructed. Out of the 120 samples analysed, 98 were positive for CaPV by Real- Time PCR (81.6%), and most of them wereSPPV. then 10 positive samples were sequenced and characterized by amplifying the ORF 103CaPV gene. sequencing and phylogenetic analysis for these positive samples revealed a high percentage of identity with SPPV isolated from different countries in Middle East. In conclusions, molecular characterization revealed nearly complete identity with all recent SPPVs strains in local countries that requires further studies to monitor the virus evolution and transmission pathways to better understand the virus pathobiology that will help for SPPV control.Keywords: molecular epidemiology, Real-Time PCR, phylogenetic analysis, capripoxviruses
Procedia PDF Downloads 1322640 Torsional Rigidities of Reinforced Concrete Beams Subjected to Elastic Lateral Torsional Buckling
Authors: Ilker Kalkan, Saruhan Kartal
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Reinforced concrete (RC) beams rarely undergo lateral-torsional buckling (LTB), since these beams possess large lateral bending and torsional rigidities owing to their stocky cross-sections, unlike steel beams. However, the problem of LTB is becoming more and more pronounced in the last decades as the span lengths of concrete beams increase and the cross-sections become more slender with the use of pre-stressed concrete. The buckling moment of a beam mainly depends on its lateral bending rigidity and torsional rigidity. The nonhomogeneous and elastic-inelastic nature of RC complicates estimation of the buckling moments of concrete beams. Furthermore, the lateral bending and torsional rigidities of RC beams and the buckling moments are affected from different forms of concrete cracking, including flexural, torsional and restrained shrinkage cracking. The present study pertains to the effects of concrete cracking on the torsional rigidities of RC beams prone to elastic LTB. A series of tests on rather slender RC beams indicated that torsional cracking does not initiate until buckling in elastic LTB, while flexural cracking associated with lateral bending takes place even at the initial stages of loading. Hence, the present study clearly indicated that the un-cracked torsional rigidity needs to be used for estimating the buckling moments of RC beams liable to elastic LTB.Keywords: lateral stability, post-cracking torsional rigidity, uncracked torsional rigidity, critical moment
Procedia PDF Downloads 2302639 Molecular Docking and Synthesis of Nitrogen-Containing Bisphosphonates
Authors: S. Ghalem, M. Mesmoudi, I. Daoudand, H. Allali
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The nitrogen-containing bisphosphonates (N-BPs) are well established as the treatments of choice for disorders of excessive bone resorption, myeloma and bone metastases, and osteoporosis. They inhibit farnesyl pyrophosphate synthase (FFPS), a key enzyme in the mevalonate pathway, resulting in inhibition of the prenylation of small GTP-binding proteins in osteoclasts and disruption of their cytoskeleton, adhesion/spreading, and invasion of cancer cells. A very few examples for synthesis of α-amino bisphosphonates based on several amino acids are known from the literature. In the present work, esters of aminoacid react with ketophsophonate (or their analog acid or acyl) to afford the desired products, α-iminophosphonates. The reaction of imine with dimethyl phosphate in the presence of catalytic amount of I2 give ester of α-aminobisphosphonate as sole product in good yield. Finally, we used computational docking methods to predict how several α-aminobisphosphonates bind to FPPS and how R and X influence. Pamidronate, β-aminobisphosphonate already marketed, was used as reference. These results are of interest since they represent a new and simple way to sythesize α-aminobisphosphonates with a free COOH group increased by R2 functionalisable and opening up the possibility of using the molecular docking to facilitate the design of other, novel FFPS inhibitors.Keywords: drug research, cancer, α-amino bisphosphonates, molecular docking
Procedia PDF Downloads 2592638 Molecular-Dynamics Study of H₂-C₃H₈-Hydrate Dissociation: Non-Equilibrium Analysis
Authors: Mohammad Reza Ghaani, Niall English
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Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation
Procedia PDF Downloads 2632637 Analytical Solutions of Josephson Junctions Dynamics in a Resonant Cavity for Extended Dicke Model
Authors: S.I.Mukhin, S. Seidov, A. Mukherjee
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The Dicke model is a key tool for the description of correlated states of quantum atomic systems, excited by resonant photon absorption and subsequently emitting spontaneous coherent radiation in the superradiant state. The Dicke Hamiltonian (DH) is successfully used for the description of the dynamics of the Josephson Junction (JJ) array in a resonant cavity under applied current. In this work, we have investigated a generalized model, which is described by DH with a frustrating interaction term. This frustrating interaction term is explicitly the infinite coordinated interaction between all the spin half in the system. In this work, we consider an array of N superconducting islands, each divided into two sub-islands by a Josephson Junction, taken in a charged qubit / Cooper Pair Box (CPB) condition. The array is placed inside the resonant cavity. One important aspect of the problem lies in the dynamical nature of the physical observables involved in the system, such as condensed electric field and dipole moment. It is important to understand how these quantities behave with time to define the quantum phase of the system. The Dicke model without frustrating term is solved to find the dynamical solutions of the physical observables in analytic form. We have used Heisenberg’s dynamical equations for the operators and on applying newly developed Rotating Holstein Primakoff (HP) transformation and DH we have arrived at the four coupled nonlinear dynamical differential equations for the momentum and spin component operators. It is possible to solve the system analytically using two-time scales. The analytical solutions are expressed in terms of Jacobi's elliptic functions for the metastable ‘bound luminosity’ dynamic state with the periodic coherent beating of the dipoles that connect the two double degenerate dipolar ordered phases discovered previously. In this work, we have proceeded the analysis with the extended DH with a frustrating interaction term. Inclusion of the frustrating term involves complexity in the system of differential equations and it gets difficult to solve analytically. We have solved semi-classical dynamic equations using the perturbation technique for small values of Josephson energy EJ. Because the Hamiltonian contains parity symmetry, thus phase transition can be found if this symmetry is broken. Introducing spontaneous symmetry breaking term in the DH, we have derived the solutions which show the occurrence of finite condensate, showing quantum phase transition. Our obtained result matches with the existing results in this scientific field.Keywords: Dicke Model, nonlinear dynamics, perturbation theory, superconductivity
Procedia PDF Downloads 1222636 Synthesis and Pharmaco-Potential Evaluation of Quinoline Hybrids
Authors: Paul Awolade, Parvesh Singh
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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole
Procedia PDF Downloads 1172635 Development of Milky Products Leavend by Kefir Grains with Reduced Lactose and Flavored with Tropical Fruit
Authors: A. L. Balieiro, D. S. Silveira, R. A. Santos, L. S. Freitas, O. L. S. De Alsina, A. S. Lima, C. M. F. Soares
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The state of Sergipe has been emerging in milk production, mainly in the dairy basin located in the northeast of the state of the Brazil. However, this area concentrates the production of dairy, developing diverse products with higher aggregated value and scent and regional flavours. With this goal the present wok allows the development of dairy drinks with reduced lactose index, using kefir grains flavored with mangaba pulp. Initially, the removal of milk lactose was evaluated in adsorption columns completed with silica particles obtained by molecular impression technique, using sol ? gel method with the presence and absence of lactose biomolecule, molecular imprinted polymer (PIM) or pure matrix (MP), respectively. Then kefir grains were used for the development of dairy drinks flavored with regional fruits (mangaba). The products were analyzed sensorially, evaluated the probiotic potential and the removal of the lactose. Among the products obtained, the one that present best result in the sensorially was to the drink with removal PIM flavored of mangaba, for which around 60% of the testers indicated that would buy the new product.Keywords: molecular imprinted polymer, milk, lactose, kefir
Procedia PDF Downloads 2772634 Greening the Blue: Enzymatic Degradation of Commercially Important Biopolymer Dextran Using Dextranase from Bacillus Licheniformis KIBGE-IB25
Authors: Rashida Rahmat Zohra, Afsheen Aman, Shah Ali Ul Qader
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Commercially important biopolymer, dextran, is enzymatically degraded into lower molecular weight fractions of vast industrial potential. Various organisms are associated with dextranase production, among which fungal, yeast and bacterial origins are used for commercial production. Dextranases are used to remove contaminating dextran in sugar processing industry and also used in oral care products for efficient removal of dental plaque. Among the hydrolytic products of dextran, isomaltooligosaccharides have prebiotic effect in humans and reduces the cariogenic effect of sucrose in oral cavity. Dextran derivatives produced by hydrolysis of high molecular polymer are also conjugated with other chemical and metallic compounds for usage in pharmaceutical, fine chemical industry, cosmetics, and food industry. Owing to the vast application of dextran and dextranases, current study focused on purification and analysis of kinetic parameters of dextranase from a newly isolated strain of Bacillus licheniformis KIBGE-IB25. Dextranase was purified up to 35.75 folds with specific activity of 1405 U/mg and molecular weight of 158 kDa. Analysis of kinetic parameters revealed that dextranase performs optimum cleavage of low molecular weight dextran (5000 Da, 0.5%) at 35ºC in 15 min at pH 4.5 with a Km and Vmax of 0.3738 mg/ml and 182.0 µmol/min, respectively. Thermal stability profiling of dextranase showed that it retained 80% activity up to 6 hours at 30-35ºC and remains 90% active at pH 4.5. In short, the dextranase reported here performs rapid cleavage of substrate at mild operational conditions which makes it an ideal candidate for dextran removal in sugar processing industry and for commercial production of low molecular weight oligosaccharides.Keywords: Bacillus licheniformis, dextranase, gel permeation chromatograpy, enzyme purification, enzyme kinetics
Procedia PDF Downloads 4352633 Molecular Genetic Purity Test Using SSR Markers in Pigeon Pea
Authors: Rakesh C. Mathad, G. Y. Lokesh, Basavegowda
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In agriculture using quality seeds of improved varieties is very important to ensure higher productivity thereby food security and sustainability. To ensure good productivity, seeds should have characters as described by the breeder. To know whether the characters as described by the breeder are expressing in a variety such as genuineness or genetic purity, field grow out test (GOT) is done. In pigeon pea which is long durational crop, conducting a GOT may take very long time and expensive also. Since in pigeon pea flower character is a most distinguishing character from the contaminants, conducting a field grow out test require 120-130 days or till flower emergence, which may increase cost of storage and seed production. This will also delay the distribution of seed inventory to the pigeon pea growing areas. In this view during 2014-15 with financial support of Govt. of Karnataka, India, a project to develop a molecular genetic test for newly developed variety of pigeon pea cv.TS3R was commissioned at Seed Unit, UAS, Raichur. A molecular test was developed with the help SSR markers to identify pure variety from possible off types in newly released pigeon pea variety TS3R. In the investigation, 44 primer pairs were screened to identify the specific marker associated with this variety. Pigeon pea cv. TS3R could be clearly identified by using the primer CCM 293 based on the banding pattern resolved on gel electrophoresis and PCR reactions. However some of the markers like AHSSR 46, CCM 82 and CCM 57 can be used to test other popular varieties in the region like Asha, GRG-811 and Maruti respectively. Further to develop this in to a lab test, the seed sample size was standardized to 200 seeds and a grow out matrix was developed. This matrix was used to sample 12 days old leaves to extract DNA. The lab test results were validated with actual field GOT test results and found variations within the acceptable limit of 1%. This molecular method can now be employed to test the genetic purity in pigeon pea cv TS3R which reduces the time and can be a cheaper alternative method for field GOT.Keywords: genuineness, grow-out matrix, molecular genetic purity, SSR markers
Procedia PDF Downloads 2712632 Behavior Factors Evaluation for Reinforced Concrete Structures
Authors: Muhammad Rizwan, Naveed Ahmad, Akhtar Naeem Khan
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Seismic behavior factors are evaluated for the performance assessment of low rise reinforced concrete RC frame structures based on experimental study of unidirectional dynamic shake table testing of two 1/3rd reduced scaled two storey frames, with a code confirming special moment resisting frame (SMRF) model and a noncompliant model of similar characteristics but built in low strength concrete .The models were subjected to a scaled accelerogram record of 1994 Northridge earthquake to deformed the test models to final collapse stage in order to obtain the structural response parameters. The fully compliant model was observed with more stable beam-sway response, experiencing beam flexure yielding and ground-storey column base yielding upon subjecting to 100% of the record. The response modification factor - R factor obtained for the code complaint and deficient prototype structures were 7.5 and 4.5 respectively, which is about 10% and 40% less than the UBC-97 specified value for special moment resisting reinforced concrete frame structures.Keywords: Northridge 1994 earthquake, reinforced concrete frame, response modification factor, shake table testing
Procedia PDF Downloads 1662631 Structural Health Monitoring using Fibre Bragg Grating Sensors in Slab and Beams
Authors: Pierre van Tonder, Dinesh Muthoo, Kim twiname
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Many existing and newly built structures are constructed on the design basis of the engineer and the workmanship of the construction company. However, when considering larger structures where more people are exposed to the building, its structural integrity is of great importance considering the safety of its occupants (Raghu, 2013). But how can the structural integrity of a building be monitored efficiently and effectively. This is where the fourth industrial revolution step in, and with minimal human interaction, data can be collected, analysed, and stored, which could also give an indication of any inconsistencies found in the data collected, this is where the Fibre Bragg Grating (FBG) monitoring system is introduced. This paper illustrates how data can be collected and converted to develop stress – strain behaviour and to produce bending moment diagrams for the utilisation and prediction of the structure’s integrity. Embedded fibre optic sensors were used in this study– fibre Bragg grating sensors in particular. The procedure entailed making use of the shift in wavelength demodulation technique and an inscription process of the phase mask technique. The fibre optic sensors considered in this report were photosensitive and embedded in the slab and beams for data collection and analysis. Two sets of fibre cables have been inserted, one purposely to collect temperature recordings and the other to collect strain and temperature. The data was collected over a time period and analysed used to produce bending moment diagrams to make predictions of the structure’s integrity. The data indicated the fibre Bragg grating sensing system proved to be useful and can be used for structural health monitoring in any environment. From the experimental data for the slab and beams, the moments were found to be64.33 kN.m, 64.35 kN.m and 45.20 kN.m (from the experimental bending moment diagram), and as per the idealistic (Ultimate Limit State), the data of 133 kN.m and 226.2 kN.m were obtained. The difference in values gave room for an early warning system, in other words, a reserve capacity of approximately 50% to failure.Keywords: fibre bragg grating, structural health monitoring, fibre optic sensors, beams
Procedia PDF Downloads 1272630 Molecular Dynamics Studies of Main Factors Affecting Mass Transport Phenomena on Cathode of Polymer Electrolyte Membrane Fuel Cell
Authors: Jingjing Huang, Nengwei Li, Guanghua Wei, Jiabin You, Chao Wang, Junliang Zhang
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In this work, molecular dynamics (MD) simulation is applied to analyze the mass transport process in the cathode of proton exchange membrane fuel cell (PEMFC), of which all types of molecules situated in the cathode is considered. a reasonable and effective MD simulation process is provided, and models were built and compared using both Materials Studio and LAMMPS. The mass transport is one of the key issues in the study of proton exchange membrane fuel cells (PEMFCs). In this report, molecular dynamics (MD) simulation is applied to analyze the influence of Nafion ionomer distribution and Pt nano-particle size on mass transport process in the cathode. It is indicated by the diffusion coefficients calculation that a larger quantity of Nafion, as well as a higher equivalent weight (EW) value, will hinder the transport of oxygen. In addition, medium-sized Pt nano-particles (1.5~2nm) are more advantageous in terms of proton transport compared with other particle sizes (0.94~2.55nm) when the center-to-center distance between two Pt nano-particles is around 5 nm. Then mass transport channels are found to be formed between the hydrophobic backbone and the hydrophilic side chains of Nafion ionomer according to the radial distribution function (RDF) curves. And the morphology of these channels affected by the Pt size is believed to influence the transport of hydronium ions and, consequently the performance of PEMFC.Keywords: cathode catalytic layer, mass transport, molecular dynamics, proton exchange membrane fuel cell
Procedia PDF Downloads 2162629 Material Chemistry Level Deformation and Failure in Cementitious Materials
Authors: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo
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Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.Keywords: cementitious materials, deformation, failure, material chemistry modeling
Procedia PDF Downloads 2792628 Evaluation of Genetic Diversity in Iranian Native Silkworm Bombyx mori Using RAPD (Random Amplification of Polymorphic DNA) Molecular Marker
Authors: Rouhollah Radjabi, Mojtaba Zarei, Elham Sanatgar, Hossein Shouhani
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RAPD molecular markers in order to discrimination of the Iranian native Bombyx mori silkworm breeds were used. DNA extraction using phenol - chloroform was and the qualitative and quantitative measurements of extracted DNA and its dilution, the obtained bands on agarose gel 1.5 percent were marked and analyzed. Results showed that the bands are observed between 250-2500 bp and most bands have been observed as Gilani-orange, the lowest bands observed are Khorasani-lemon. Primer 3 with 100% polymorphism with the highest polymorphism and primer 2 with 61.5 polymorphism had the lowest percentage of polymorphism. Cluster analysis of races and placed them in three main groups, races Gilani - orange, Baghdad and Khorasani -pink if the first group, camel's thorn, Herati - yellow race was alone in the second group and Khorasani – lemon was alone in the third group. The greatest similarity between the races, between Khorasani- pink and Baghdad (0.64). RAPD markers have been determined different silkworm races based on various morphological or economic characteristics except geographic origin.Keywords: silkworm, molecular marker, RAPD, Iran
Procedia PDF Downloads 4252627 Application of the Micropolar Beam Theory for the Construction of the Discrete-Continual Model of Carbon Nanotubes
Authors: Samvel H. Sargsyan
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Together with the study of electron-optical properties of nanostructures and proceeding from experiment-based data, the study of the mechanical properties of nanostructures has become quite actual. For the study of the mechanical properties of fullerene, carbon nanotubes, graphene and other nanostructures one of the crucial issues is the construction of their adequate mathematical models. Among all mathematical models of graphene or carbon nano-tubes, this so-called discrete-continuous model is specifically important. It substitutes the interactions between atoms by elastic beams or springs. The present paper demonstrates the construction of the discrete-continual beam model for carbon nanotubes or graphene, where the micropolar beam model based on the theory of moment elasticity is accepted. With the account of the energy balance principle, the elastic moment constants for the beam model, expressed by the physical and geometrical parameters of carbon nanotube or graphene, are determined. By switching from discrete-continual beam model to the continual, the models of micropolar elastic cylindrical shell and micropolar elastic plate are confirmed as continual models for carbon nanotube and graphene respectively.Keywords: carbon nanotube, discrete-continual, elastic, graphene, micropolar, plate, shell
Procedia PDF Downloads 1472626 Molecular Dynamics Study on Mechanical Responses of Circular Graphene Nanoflake under Nanoindentation
Authors: Jeong-Won Kang
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Graphene, a single-atom sheet, has been considered as the most promising material for making future nanoelectromechanical systems as well as purely electrical switching with graphene transistors. Graphene-based devices have advantages in scaled-up device fabrication due to the recent progress in large area graphene growth and lithographic patterning of graphene nanostructures. Here we investigated its mechanical responses of circular graphene nanoflake under the nanoindentation using classical molecular dynamics simulations. A correlation between the load and the indentation depth was constructed. The nanoindented force in this work was applied to the center point of the circular graphene nanoflake and then, the resonance frequency could be tuned by a nanoindented depth. We found the hardening or the softening of the graphene nanoflake during its nanoindented-deflections, and such properties were recognized by the shift of the resonance frequency. The calculated mechanical parameters in the force vs deflection plot were in good agreement with previous experimental and theoretical works. This proposed schematics can detect the pressure via the deflection change or/and the resonance frequency shift, and also have great potential for versatile applications in nanoelectromechanical systems.Keywords: graphene, pressure sensor, circular graphene nanoflake, molecular dynamics
Procedia PDF Downloads 3822625 A Molecular-Level Study of Combining the Waste Polymer and High-Concentration Waste Cooking Oil as an Additive on Reclamation of Aged Asphalt Pavement
Authors: Qiuhao Chang, Liangliang Huang, Xingru Wu
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In the United States, over 90% of the roads are paved with asphalt. The aging of asphalt is the most serious problem that causes the deterioration of asphalt pavement. Waste cooking oils (WCOs) have been found they can restore the properties of aged asphalt and promote the reuse of aged asphalt pavement. In our previous study, it was found the optimal WCO concentration to restore the aged asphalt sample should be in the range of 10~15 wt% of the aged asphalt sample. After the WCO concentration exceeds 15 wt%, as the WCO concentration increases, some important properties of the asphalt sample can be weakened by the addition of WCO, such as cohesion energy density, surface free energy density, bulk modulus, shear modulus, etc. However, maximizing the utilization of WCO can create environmental and economic benefits. Therefore, in this study, a new idea about using the waste polymer is another additive to restore the WCO modified asphalt that contains a high concentration of WCO (15-25 wt%) is proposed, which has never been reported before. In this way, both waste polymer and WCO can be utilized. The molecular dynamics simulation is used to study the effect of waste polymer on properties of WCO modified asphalt and understand the corresponding mechanism at the molecular level. The radial distribution function, self-diffusion, cohesion energy density, surface free energy density, bulk modulus, shear modulus, adhesion energy between asphalt and aggregate are analyzed to validate the feasibility of combining the waste polymer and WCO to restore the aged asphalt. Finally, the optimal concentration of waste polymer and WCO are determined.Keywords: reclaim aged asphalt pavement, waste cooking oil, waste polymer, molecular dynamics simulation
Procedia PDF Downloads 2032624 Studying on Pile Seismic Operation with Numerical Method by Using FLAC 3D Software
Authors: Hossein Motaghedi, Kaveh Arkani, Siavash Salamatpoor
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Usually the piles are important tools for safety and economical design of high and heavy structures. For this aim the response of single pile under dynamic load is so effective. Also, the agents which have influence on single pile response are properties of pile geometrical, soil and subjected loads. In this study the finite difference numerical method and by using FLAC 3D software is used for evaluation of single pile behavior under peak ground acceleration (PGA) of El Centro earthquake record in California (1940). The results of this models compared by experimental results of other researchers and it will be seen that the results of this models are approximately coincide by experimental data's. For example the maximum moment and displacement in top of the pile is corresponding to the other experimental results of pervious researchers. Furthermore, in this paper is tried to evaluate the effective properties between soil and pile. The results is shown that by increasing the pile diagonal, the pile top displacement will be decreased. As well as, by increasing the length of pile, the top displacement will be increased. Also, by increasing the stiffness ratio of pile to soil, the produced moment in pile body will be increased and the taller piles have more interaction by soils and have high inertia. So, these results can help directly to optimization design of pile dimensions.Keywords: pile seismic response, interaction between soil and pile, numerical analysis, FLAC 3D
Procedia PDF Downloads 3772623 Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method
Authors: Khaled Bahgat
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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations
Procedia PDF Downloads 4632622 Sympathetic Cooling of Antiprotons with Molecular Anions
Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser
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Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling
Procedia PDF Downloads 3712621 Molecular Topology and TLC Retention Behaviour of s-Triazines: QSRR Study
Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević
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Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors
Procedia PDF Downloads 3862620 Densities and Volumetric Properties of {Difurylmethane + [(C5 – C8) N-Alkane or an Amide]} Binary Systems at 293.15, 298.15 and 303.15 K: Modelling Excess Molar Volumes by Prigogine-Flory-Patterson Theory
Authors: Belcher Fulele, W. A. A. Ddamba
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Study of solvent systems contributes to the understanding of intermolecular interactions that occur in binary mixtures. These interactions involves among others strong dipole-dipole interactions and weak van de Waals interactions which are of significant application in pharmaceuticals, solvent extractions, design of reactors and solvent handling and storage processes. Binary mixtures of solvents can thus be used as a model to interpret thermodynamic behavior that occur in a real solution mixture. Densities of pure DFM, n-alkanes (n-pentane, n-hexane, n-heptane and n-octane) and amides (N-methylformamide, N-ethylformamide, N,N-dimethylformamide and N,N-dimethylacetamide) as well as their [DFM + ((C5-C8) n-alkane or amide)] binary mixtures over the entire composition range, have been reported at temperature 293.15, 298.15 and 303.15 K and atmospheric pressure. These data has been used to derive the thermodynamic properties: the excess molar volume of solution, apparent molar volumes, excess partial molar volumes, limiting excess partial molar volumes, limiting partial molar volumes of each component of a binary mixture. The results are discussed in terms of possible intermolecular interactions and structural effects that occur in the binary mixtures. The variation of excess molar volume with DFM composition for the [DFM + (C5-C7) n-alkane] binary mixture exhibit a sigmoidal behavior while for the [DFM + n-octane] binary system, positive deviation of excess molar volume function was observed over the entire composition range. For each of the [DFM + (C5-C8) n-alkane] binary mixture, the excess molar volume exhibited a fall with increase in temperature. The excess molar volume for each of [DFM + (NMF or NEF or DMF or DMA)] binary system was negative over the entire DFM composition at each of the three temperatures investigated. The negative deviations in excess molar volume values follow the order: DMA > DMF > NEF > NMF. Increase in temperature has a greater effect on component self-association than it has on complex formation between molecules of components in [DFM + (NMF or NEF or DMF or DMA)] binary mixture which shifts complex formation equilibrium towards complex to give a drop in excess molar volume with increase in temperature. The Prigogine-Flory-Patterson model has been applied at 298.15 K and reveals that the free volume is the most important contributing term to the excess experimental molar volume data for [DFM + (n-pentane or n-octane)] binary system. For [DFM + (NMF or DMF or DMA)] binary mixture, the interactional term and characteristic pressure term contributions are the most important contributing terms in describing the sign of experimental excess molar volume. The mixture systems contributed to the understanding of interactions of polar solvents with proteins (amides) with non-polar solvents (alkanes) in biological systems.Keywords: alkanes, amides, excess thermodynamic parameters, Prigogine-Flory-Patterson model
Procedia PDF Downloads 3452619 Cannabis Sativa L as Natural Source of Promising Anti-Alzheimer Drug Candidates: A Comprehensive Computational Approach Including Molecular Docking, Molecular Dynamics, Admet and MM-PBSA Studies
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, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer 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 interactions 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 spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors
Procedia PDF Downloads 582618 Synthesis, Inhibitory Activity, and Molecular Modelling of 2-Hydroxy-3-Oxo-3-Phenylpropionate Derivatives as HIV-1-Integrase Inhibitors
Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye
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The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives
Procedia PDF Downloads 1862617 Insight into the Binding Theme of CA-074Me to Cathepsin B: Molecular Dynamics Simulations and Scaffold Hopping to Identify Potential Analogues as Anti-Neurodegenerative Diseases
Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman
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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases
Procedia PDF Downloads 3702616 The Fabrication of Stress Sensing Based on Artificial Antibodies to Cortisol by Molecular Imprinted Polymer
Authors: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon
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Cortisol has been used as a well-known commercial stress biomarker. A homeostasis response to psychological stress is indicated by an increased level of cortisol produced in hypothalamus-pituitary-adrenal (HPA) axis. Chronic psychological stress contributing to the high level of cortisol relates to several health problems. In this study, the cortisol biosensor was fabricated that mimicked the natural receptors. The artificial antibodies were prepared using molecular imprinted polymer technique that can imitate the performance of natural anti-cortisol antibody with high stability. Cortisol-molecular imprinted polymer (cortisol-MIP) was obtained using the multi-step swelling and polymerization protocol with cortisol as a target molecule combining methacrylic acid:acrylamide (2:1) with bisacryloyl-1,2-dihydroxy-1,2-ethylenediamine and ethylenedioxy-N-methylamphetamine as cross-linkers. Cortisol-MIP was integrated to the sensor. It was coated on the disposable screen-printed carbon electrode (SPCE) for portable electrochemical analysis. The physical properties of Cortisol-MIP were characterized by means of electron microscope techniques. The binding characteristics were evaluated via covalent patterns changing in FTIR spectra which were related to voltammetry response. The performance of cortisol-MIP modified SPCE was investigated in terms of detection range, high selectivity with a detection limit of 1.28 ng/ml. The disposable cortisol biosensor represented an application of MIP technique to recognize steroids according to their structures with feasibility and cost-effectiveness that can be developed to use in point-of-care.Keywords: stress biomarker, cortisol, molecular imprinted polymer, screen-printed carbon electrode
Procedia PDF Downloads 2612615 Examples of RC Design with Eurocode2
Authors: Carla Ferreira, Helena Barros
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The paper termed “Design of reinforced concrete with Eurocode 2” presents the theory regarding the design of reinforced concrete sections and the development of the tables and abacuses to verify the concrete section to the ultimate limit and service limit states. This paper is a complement of it, showing how to use the previous tools. Different numerical results are shown, proving the capability of the methodology. When a section of a beam is already chosen, the computer program presents the reinforcing steel in many locations along the structure, and it is the engineer´s task to choose the layout available for the construction, considering the maximum regular kind of reinforcing bars. There are many computer programs available for this task, but the interest of the present kind of tools is the fast and easy way of making the design and choose the optimal solution. Another application of these design tools is in the definition of the section dimensions, in a way that when stresses are evaluated, the final design is acceptable. In the design offices, these are considered by the engineers a very quick and useful way of designing reinforced concrete sections, employing variable strength concrete and higher steel classes. Examples of nonlinear analyses and redistribution of the bending moment will be considered, according to the Eurocode 2 recommendations, for sections under bending moment and axial forces. Examples of the evaluation of the service limit state will be presented.Keywords: design examples, eurocode 2, reinforced concrete, section design
Procedia PDF Downloads 602614 Synthesis, Characterization, and Biological Evaluation of 1,3,4-Mercaptooxadiazole Ether Derivatives Analogs as Antioxidant, Cytotoxic, and Molecular Docking Studies
Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya
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Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series.Keywords: antioxidant activity, cytotoxicity activity, molecular docking, 1, 3, 4-Oxadiazole-2 thioether derivatives
Procedia PDF Downloads 782613 Network Pharmacological Evaluation of Holy Basil Bioactive Phytochemicals for Identifying Novel Potential Inhibitors Against Neurodegenerative Disorder
Authors: Bhuvanesh Baniya
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Alzheimer disease is illnesses that are responsible for neuronal cell death and resulting in lifelong cognitive problems. Due to their unclear mechanism, there are no effective drugs available for the treatment. For a long time, herbal drugs have been used as a role model in the field of the drug discovery process. Holy basil in the Indian medicinal system (Ayurveda) is used for several neuronal disorders like insomnia and memory loss for decades. This study aims to identify active components of holy basil as potential inhibitors for the treatment of Alzheimer disease. To fulfill this objective, the Network pharmacology approach, gene ontology, pharmacokinetics analysis, molecular docking, and molecular dynamics simulation (MDS) studies were performed. A total of 7 active components in holy basil, 12 predicted neurodegenerative targets of holy basil, and 8063 Alzheimer-related targets were identified from different databases. The network analysis showed that the top ten targets APP, EGFR, MAPK1, ESR1, HSPA4, PRKCD, MAPK3, ABL1, JUN, and GSK3B were found as significant target related to Alzheimer disease. On the basis of gene ontology and topology analysis results, APP was found as a significant target related to Alzheimer’s disease pathways. Further, the molecular docking results to found that various compounds showed the best binding affinities. Further, MDS top results suggested could be used as potential inhibitors against APP protein and could be useful for the treatment of Alzheimer’s disease.Keywords: holy basil, network pharmacology, neurodegeneration, active phytochemicals, molecular docking and simulation
Procedia PDF Downloads 932612 Seismic Response of Belt Truss System in Regular RC Frame Structure at the Different Positions of the Storey
Authors: Mohd Raish Ansari, Tauheed Alam Khan
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This research paper is a comparative study of the belt truss in the Regular RC frame structure at the different positions of the floor. The method used in this research is the response spectrum method with the help of the ETABS Software, there are six models in this paper with belt truss. The Indian standard code used in this work are IS 456:2000, IS 800:2007, IS 875 part-1, IS 875 part-1, and IS 1893 Part-1:2016. The cross-section of the belt truss is the I-section, a grade of steel that is made up of Mild Steel. The basic model in this research paper is the same, only position of the belt truss is going to change, and the dimension of the belt truss is remain constant for all models. The plan area of all models is 24.5 meters x 28 meters, and the model has G+20, where the height of the ground floor is 3.5 meters, and all floor height is 3.0 meters remains constant. This comparative research work selected some important seismic parameters to check the stability of all models, the parameters are base shear, fundamental period, storey overturning moment, and maximum storey displacement.Keywords: belt truss, RC frames structure, ETABS, response spectrum analysis, special moment resisting frame
Procedia PDF Downloads 81