Search results for: molecular orbital theory

Authors: Alexander Gretchenko, Liudmila Goncharenko, Sergey Sybachin

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This article summarizes the history of the discovery of N.D. Kondratiev of large cycles of economic conditions, as well as the creation and justification of the theory of innovation-cyclical economic development of Kondratiev-Schumpeter. An analysis of it in modern conditions is providing. The main conclusion in this article is that in general terms today it can be argued that the Kondratiev-Schumpeter theory is sufficiently substantiated. Further, the possibility of making a forecast of the development of the economic situation in the direction of applying this theory in practice, which demonstrate its effectiveness, is considered.

Keywords: Kondratiev's big cycles of economic conjuncture, Schumpeter's theory of innovative economic development, long-term cyclical forecasting, dating of Kondratiev cycles

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Authors: A. Yacob, N. Hj. Ali, M. H. Yusoff, M. Y. MohdSaman, W. M. A. F. W. Hamzah

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Personalized learning becomes increasingly popular which not is restricted by time, place or any other barriers. This study proposes an analysis of Personalized Learning using Item Response Theory which considers course material difficulty and learner ability. The study investigates twenty undergraduate students at TATI University College, who are taking programming subject. By using the IRT, it was found that, finding the most appropriate problem levels to each student include high and low level test items together is not a problem. Thus, the student abilities can be asses more accurately and fairly. Learners who experience more anxiety will affect a heavier cognitive load and receive lower test scores. Instructors are encouraged to provide a supportive learning environment to enhance learning effectiveness because Cognitive Load Theory concerns the limited capacity of the brain to absorb new information.

Keywords: assessment, item response theory, cognitive load theory, learning, motivation, performance

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Authors: Lipeng Zhang, Limei Li, Yanming Pearl Zhang

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This paper takes a philosophical view as axiom, and reveals the relationship between information theory and Natural Intelligence and Artificial Intelligence under real world conditions. This paper also derives the relationship between natural intelligence and nature. According to communication principle of information theory, Natural Intelligence can be divided into real part and virtual part. Based on information theory principle that Information does not increase, the restriction mechanism of Natural Intelligence creativity is conducted. The restriction mechanism of creativity reveals the limit of natural intelligence and artificial intelligence. The paper provides a new angle to observe natural intelligence and artificial intelligence.

Keywords: natural intelligence, artificial intelligence, creativity, information theory, restriction of creativity

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Authors: Monika Zalewska

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Hans Kelsen was a versatile legal thinker whose achievements in the fields of legal theory, international law, and the theory of democracy are remarkable. All of the fields tackled by Kelsen are regarded as part of his “pure theory of law.” While the link between international law and Kelsen’s pure theory of law is apparent, the same cannot be said about the link between the theory of democracy and his pure theory of law. On the contrary, the general thinking concerning Kelsen’s thought is that it can be used to legitimize authoritarian regimes. The aim of this presentation is to address this concern by identifying the common ground between Kelsen’s pure theory of law and his theory of democracy and to show that they are compatible in a way that his pure theory of law and authoritarianism cannot be. The conceptual analysis of the purity of Kelsen’s theory and his goal of creating ideology-free legal science hints at how Kelsen’s pure theory of law and the theory of democracy are brought together. The presentation will first demonstrate that these two conceptions have common underlying values and meta-ethical convictions. Both are founded on relativism and a rational worldview, and the aim of both is peaceful co-existence. Second, it will be demonstrated that the separation of law and morality provides the maximum space for deliberation within democratic processes. The conclusion of this analysis is that striking similarities exist between Kelsen’s legal theory and his theory of democracy. These similarities are grounded in the Enlightenment tradition and its values, including rationality, a scientific worldview, tolerance, and equality. This observation supports the claim that, for Kelsen, legal positivism and the theory of democracy are not two separate theories but rather stem from the same set of values and from Kelsen’s relativistic worldview. Furthermore, three main issues determine Kelsen’s orientation toward a positivistic and democratic outlook. The first, which is associated with personality type, is the distinction between absolutism and relativism. The second, which is associated with the values that Kelsen favors in the social order, is peace. The third is legality, which creates the necessary condition for democracy to thrive and reveals that democracy is capable of fulfilling Kelsen’s ideal of law at its fullest. The first two categories exist in the background of Kelsen’s pure theory of law, while the latter is an inherent part of Kelsen’s concept of law. The analysis of the text concerning natural law doctrine and democracy indicates that behind the technical language of Kelsen’s pure theory of law is a strong concern with the trends that appeared after World War I. Despite his rigorous scientific mind, Kelsen was deeply humanistic. He tried to create a powerful intellectual weapon to provide strong arguments for peaceful coexistence and a rational outlook in Europe. The analysis provided by this presentation facilitates a broad theoretical, philosophical, and political understanding of Kelsen’s perspectives and, consequently, urges a strong endorsement of Kelsen’s approach to constitutional democracy.

Keywords: hans kelsen, democracy, legal positivism, pure theory of law

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Authors: Ambrish Singh

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The corrosion inhibition performance of pyran derivatives (AP) on mild steel in 15% HCl was investigated by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, weight loss, contact angle, and scanning electron microscopy (SEM) measurements, DFT and molecular dynamic simulation. The adsorption of APs on the surface of mild steel obeyed Langmuir isotherm. The potentiodynamic polarization study confirmed that inhibitors are mixed type with cathodic predominance. Molecular dynamic simulation was applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface. The theoretical data obtained are, in most cases, in agreement with experimental results.

Keywords: acidizing inhibitor, pyran derivatives, DFT, molecular simulation, mild steel, EIS

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Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

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Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease caused by misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1). The use of small molecules has been shown to stabilize the SOD1 dimer and preventing its dissociation and aggregation. In this study, we employed molecular docking, molecular dynamics simulation and surface plasmon resonance (SPR) to study the interactions between SOD1 and natural polyphenolic compounds. In order to explore the noncovalent interaction between SOD1 and natural polyphenolic compounds, molecular docking and molecular dynamic (MD) simulations were employed to gain insights into the binding modes and free energies of SOD1-polyphenolic compounds. MM/PBSA methods were used to calculate free energies from obtained MD trajectories. The compounds, Hesperidin, Ergosterol, and Rutin showed the excellent binding affinity in micromolar range with SOD1. Ergosterol and Hesperidin have the strongest binding affinity to SOD1 and was subjected to further characterization. Biophysical experiments using Circular Dichroism and Thioflavin T fluorescence spectroscopy results show that the binding of these two compounds can stabilize SOD1 dimer and inhibit the aggregation of SOD1. Molecular simulation results also suggest that these compounds reduce the dissociation of SOD1 dimers through direct interaction with the dimer interface. This study will be helpful to develop other drug-like molecules which may have the effect to reduce the aggregation of SOD1.

Keywords: amyotrophic lateral sclerosis, molecular dynamics simulation, surface plasmon resonance, superoxide dismutase

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Authors: Amir Hadi Ziaie, Mostafa Hashemi, Shahram Jalalzadeh

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It is now known that the end state of the collapse process of a dense star under its own gravity is the formation of a spacetime singularity. This is the spacetime event where the energy density and spacetime curvature diverge, and the classical general relativity breaks down. As we know, a realistic star is composed of fermions so that their spin effects could alter the final fate of the collapse scenario. The underlying theory within which the inclusion of spin effects can be worked out is the Einstein-Cartan theory. In this theory, the spacetime torsion which is defined as a geometrical quantity, is related to an intrinsic angular momentum of fermions (spin). In this work, we study the collapse process of a homogeneous spin fluid in such a framework and show that taking into account the spin effects of the collapsing cloud could prevent the formation of spacetime singularity.

Keywords: gravitational collapse, einstein-cartan theory, spacetime singularity, black hole physics

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Authors: Salma M. Wakil

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Advances in the field of genetics overwhelmed detecting large number of inherited disorders at the molecular level and directed to the development of innovative technologies. These innovations have led to gene sequencing, prenatal mutation detection, pre-implantation genetic diagnosis; population based carrier screening and genome wide analyses using microarrays. Microarrays are widely used in establishing clinical and diagnostic setup for genetic anomalies at a massive level, with the advent of cytoscan molecular karyotyping as a clinical utility card for detecting chromosomal aberrations with high coverage across the entire human genome. Unlike a regular karyotype that relies on the microscopic inspection of chromosomes, molecular karyotyping with cytoscan constructs virtual chromosomes based on the copy number analysis of DNA which improves its resolution by 100-fold. We have been investigating a large number of patients with Developmental Delay and Intellectual disability with this platform for establishing micro syndrome deletions and have detected number of novel CNV’s in the Arabian population with the clinical relevance.

Keywords: microarrays, molecular karyotyping, developmental delay, genetics

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Authors: Sajjad Seifoori

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Impact behavior of striker on graphene sheet and carbon nanotube is investigated based on molecular dynamics (MD) simulations. A MD simulation is conducted to obtain the maximum dynamic deflections of a square and rectangular single-layered graphene sheets (SLGSs) with various values of side-length and striker parameter. Effect of (i) chirality, (ii) graphene side-length and nanotube length, (iii) striker mass on the maximum dynamic deflections of graphene and nanotube are investigated. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (Length/Diameter).

Keywords: impact, molecular dynamic, graphene, spring mass

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Authors: Salah Eddine Ben Fadhel

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Lev Vygotsky (1896–1934) was one of the most significant psychologists of the twentieth century despite his short life. His cultural-historical theory is still inspiring many researchers today. At the same time, we observe in many studies a lack of understanding of his thoughts. Vygotsky poses in this theory the contribution of society to individual development and learning. Thus, it suggests that human learning is largely a social and cultural process, further mentioning the influence of interactions between people and the culture in which they live. In this presentation, we highlight, on the one hand, the strong points of the theory by highlighting the major questions it raises and its contribution to developmental psychology in general. On the other hand, we will demonstrate what Vygotsky's theory brings today to the understanding of the cognitive development of children and adolescents. The major objective is to better understand the cognitive mechanisms involved in the learning process in children and adolescents and, therefore, demonstrate the complex nature of psychological development. The main contribution is to provide conceptual insight, which allows us to better understand the importance of the theory and its major pedagogical implications.

Keywords: vygotsky, society, culture, history

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Authors: Tarik Elaujali

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This study examines a new media effective theory was developed by the author, it is called ‘The Effervescent Disk Theory’ (EDT). The theory main goal is to affect the unaffected audience who are either not exposing to a particular message or do not show interest in it. EDT suggest melting down messages that means to be affected within the media materials which are selected willingly by the audience themselves. A certain set of procedures to test EDT hypotheses were taken and illustrated in this study. A sample of 342 respondents (males & females) was collected from Tripoli University in Libya during the academic year 2013-2014. The designated sample is representing students who were failing to pass the English module for beginners’. This study aims to change the students’ negative notion about the importance of learning English, and to put their new idea into action. The theory seeks to affect audience cognition, emotions, and behaviors. EDT was applied in the present study alongside the media dependency theory. EDT hypotheses were confirmed, study results denoted that 73.6 percentage of the students responded positively and passed their English exam for beginners after being exposed selectively to their favorite TV program that contains a dissolved messages about the importance and vitality of learning English language.

Keywords: effervescent disk theory, selective exposure, media dependency, Libyan students

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Authors: Afsheen Aman, Shah Ali Ul Qader

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Dextransucrase [EC 2.4.1.5] is a glucosyltransferase that catalysis the biosynthesis of a natural biopolymer called dextran. It can catalyze the transfer of D-glucopyranosyl residues from sucrose to the main chain of dextran. This unique biopolymer has multiple applications in several industries and the key utilization of dextran lies on its molecular weight and the type of branching. Extracellular dextransucrase from Leuconostoc mesenteroides is most extensively studied and characterized. Limited data is available regarding cell-bound or intracellular dextransucrase and on the characterization of dextran produced by in-vitro reaction of intracellular dextransucrase. L. mesenteroides AA1 is reported to produce extracellular dextransucrase that catalyzes biosynthesis of a high molecular weight dextran with only α-(1→6) linkage. Current study deals with the characterization of an intracellular dextransucrase and in vitro biosynthesis of low molecular weight dextran from L. mesenteroides AA1. Intracellular dextransucrase was extracted from cytoplasm and purified to homogeneity for characterization. Kinetic constants, molecular weight and N-terminal sequence analysis of intracellular dextransucrase reveal unique variation with previously reported extracellular dextransucrase from the same strain. In vitro synthesized biopolymer was characterized using NMR spectroscopic techniques. Intracellular dextransucrase exhibited Vmax and Km values of 130.8 DSU ml-1 hr-1 and 221.3 mM, respectively. Optimum catalytic activity was detected at 35°C in 0.15 M citrate phosphate buffer (pH-5.5) in 05 minutes. Molecular mass of purified intracellular dextransucrase is approximately 220.0 kDa on SDS-PAGE. N-terminal sequence of the intracellular enzyme is: GLPGYFGVN that showed no homology with previously reported sequence for the extracellular dextransucrase. This intracellular dextransucrase is capable of in vitro synthesis of dextran under specific conditions. This intracellular dextransucrase is capable of in vitro synthesis of dextran under specific conditions and this biopolymer can be hydrolyzed into different molecular weight fractions for various applications.

Keywords: characterization, dextran, dextransucrase, leuconostoc mesenteroides

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Authors: Nana Kwasi Amoateng

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The paper uses secondary information to investigate some longstanding limitations in International Relations (IR) theory. Specifically, the analysis highlights IR theory through the lens of J. C. Sharman’s brilliant concept of outside-in state-building logic in which some states, particularly those in Africa, have relied mainly on foreign resources to address local threats. The key findings are that IR theory has been largely understood from the perspective of an inside-out state-building logic, whereby Western and other advanced states have heavily relied on local resources to address foreign threats. In this vein, IR theorists, including Critical Theorists, have not been able to fully grasp African states and states elsewhere that have generally relied on an outside-in logic of state-building. The paper helps to fill a major gap in IR theory, which has mainly addressed criticisms of being Euro- or Western-centric or failing to include the unique experiences of states and other actors in the Global South by developing critical theories such as post-colonial theory and neo-colonialism. Although this has helped to understand some experiences of actors in the Global South, the fundamental difference between state-building in the West and the Global South, particularly Africa, has not been adequately explored to fully comprehend why, despite the works of Critical Theorists, IR theory still fails to capture many political and socioeconomic realities in Africa and elsewhere.

Keywords: international relations theory, outside-in state-building logic, inside-out state-building logic, Africa

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Authors: R. O. Ocaya, J. J. Terblans

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The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C language, molecular dynamics, simulation, embedded atom method

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Authors: U. L. Fulco, E. L. Albuquerque, José X. Lima Neto, L. R. Da Silva

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The binding of the nonsteroidal anti-inflammatory drug ibuprofen (IBU) to human serum albumin (HSA) is investigated using density functional theory (DFT) calculations within a fragmentation strategy. Crystallographic data for the IBU–HSA supramolecular complex shows that the ligand is confined to a large cavity at the subdomain IIIA and at the interface between the subdomains IIA and IIB, whose binding sites are FA3/FA4 and FA6, respectively. The interaction energy between the IBU molecule and each amino acid residue of these HSA binding pockets was calculated using the Molecular Fractionation with Conjugate Caps (MFCC) approach employing a dispersion corrected exchange–correlation functional. Our investigation shows that the total interaction energy of IBU bound to HSA at binding sites of the fatty acids FA3/FA4 (FA6) converges only for a pocket radius of at least 8.5 °A, mainly due to the action of residues Arg410, Lys414 and Ser489 (Lys351, Ser480 and Leu481) and residues in nonhydrophobic domains, namely Ile388, Phe395, Phe403, Leu407, Leu430, Val433, and Leu453 (Phe206, Ala210, Ala213, and Leu327), which is unusual. Our simulations are valuable for a better understanding of the binding mechanism of IBU to albumin and can lead to the rational design and the development of novel IBU-derived drugs with improved potency.

Keywords: ibuprofen, human serum albumin, density functional theory, binding energies

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Authors: O. P. Rahi, Manoj Kumar

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Power transformers are essential and expensive equipments in electrical power system. Dissolved gas analysis (DGA) is one of the most useful techniques to detect incipient faults in power transformers. However, the identification of the faulted location by conventional method is not always an easy task due to variability of gas data and operational variables. In this paper, an extension theory based power transformer fault diagnosis method is presented. Extension theory tries to solve contradictions and incompatibility problems. This paper first briefly introduces the basic concept of matter element theory, establishes the matter element models for three-ratio method, and then briefly discusses extension set theory. Detailed analysis is carried out on the extended relation function (ERF) adopted in this paper for transformer fault diagnosis. The detailed diagnosing steps are offered. Simulation proves that the proposed method can overcome the drawbacks of the conventional three-ratio method, such as no matching and failure to diagnose multi-fault. It enhances diagnosing accuracy.

Keywords: DGA, extension theory, ERF, fault diagnosis power transformers, fault diagnosis, fuzzy logic

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Authors: A. Rajabpour, A. Hadizadeh Kheirkhah

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

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

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Authors: Harminder Kaur, Manpreet Kaur, Akanksha Kapila, Reenu

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Schiff base with general formula H₂L was derived from condensation of o-vanillin and 3-nitro-o-phenylenediamine. This Schiff base was used for the synthesis of organotin(IV) complexes with general formula R₂SnL [R=Phenyl or n-octyl] using equimolar quantities. Elemental analysis UV-Vis, FTIR, and multinuclear spectroscopic techniques (¹H, ¹³C, and ¹¹⁹Sn) NMR were carried out for the characterization of the synthesized complexes. These complexes were coloured and soluble in polar solvents. Computational studies have been performed to obtain the details of the geometry and electronic structures of ligand as well as complexes. Geometry of the ligands and complexes have been optimized at the level of Density Functional Theory with B3LYP/6-311G (d,p) and B3LYP/MPW1PW91 respectively followed by vibrational frequency analysis using Gaussian 09. Observed ¹¹⁹Sn NMR chemical shifts of one of the synthesized complexes showed tetrahedral geometry around Tin atom which is also confirmed by DFT. HOMO-LUMO energy distribution was calculated. FTIR, ¹HNMR and ¹³CNMR spectra were also obtained theoretically using DFT. Further IRC calculations were employed to determine the transition state for the reaction and to get the theoretical information about the reaction pathway. Moreover, molecular docking studies can be explored to ensure the anticancer activity of the newly synthesized organotin(IV) complexes.

Keywords: DFT, molecular docking, organotin(IV) complexes, o-vanillin, 3-nitro-o-phenylenediamine

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Authors: N.E.Sam, S.R.Singh

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Pipeline infrastructure are a valuable asset to the country that help in transporting fluid and gas from one place to another and contribute in keeping the country functioning both physically and economically. During seismic activity, additional loads are acted on the buried pipelines becoming a salient parameter to be studied in soil pipe interaction. Winkler Beam Theory is a commonly used approach for design of underground buried structures however this theory does not take into account shear and dynamic loading parameters in consideration. Shear can be addressed in Pasternak Theory – an improved model of Winkler Theory. However dynamic loading condition and horizontal displacement is not considered in either method. A comprehensive critical review between Winkler Beam Method, Pasternak Method and Three-Dimensional Method in finite element analysis is to be done in this paper for seismic forces. Study of the influence of depth and displacement of soil in correspondence to stiffness value and influence of horizontal displacement for design of underground structures is considered.

Keywords: finite element, pasternak theory, seismic, soil-structure interaction, three-dimensional theory, winkler theory

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Authors: A. Abada, S. Hiadsi, T. Ouahrani, B. Amrani, K. Amara

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Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of some Co2- based full Heusler alloys, namely Co2ZrGe and Co2NbB. The calculations show that these compounds are to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000 µB per formula unit, well consistent with the Slater-Pauling rule. Our calculations show indirect band gaps of 0.58 eV and 0.47 eV in the minority spin channel of density of states (DOS) for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half metallicity is found to be robust against volume changes and the two alloys kept a 100% of spin polarization at the Fermi level. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronics field.

Keywords: half-metallic ferromagnets, full Heusler alloys, magnetic properties, electronic properties

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Authors: Nouf Alharbi

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The electrospray deposition technique became an important method that enables fragile, nonvolatile molecules to be deposited in situ in high vacuum environments. Furthermore, it is considered one of the ways to close the gap between basic surface science and molecular engineering, which represents a gradual change in the range of scientist research. Also, this paper talked about one of the most important techniques that have been developed and aimed for helping to further develop and characterize the electrospray by providing data collected using an image charge detection instrument. Image charge detection mass spectrometry (CDMS) is used to measure speed and charge distributions of the molecular ions. As well as, some data has been included using SIMION simulation to simulate the energies and masses of the molecular ions through the system in order to refine the mass-selection process.

Keywords: charge, deposition, electrospray, image, ions, molecules, SIMION

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Authors: Karim Hrratha, Khaled Essalahb, Christophe Morellc, Henry Chermettec, Salima Boughdiria

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Among the carbon-carbon bond formation types, allylation of active methylene compounds with cyclic Baylis-Hillman (BH) alcohols is a reliable and widely used method. This reaction is a very attractive tool in organic synthesis of biological and biodiesel compounds. Thus, in view of an insistent and peremptory request for an efficient and straightly method for synthesizing the desired product, a thorough analysis of various aspects of the reaction processes is an important task. The product afforded by the reaction of active methylene with BH alcohols depends largely on the experimental conditions, notably on the catalyst properties. All experiments reported that catalysis is needed for this reaction type because of the poor ability of alcohol hydroxyl group to be as a suitable leaving group. Within the catalysts, several transition- metal based have been used such as palladium in the presence of acid or base and have been considered as reliable methods. Furthemore, acid catalysts such as BF3.OEt2, BiX3 (X= Cl, Br, I, (OTf)3), InCl3, Yb(OTf)3, FeCl3, p-TsOH and H-montmorillonite have been employed to activate the C-C bond formation through the alkylation of active methylene compounds. Interestingly a report of a smoothly process for the ability of 4-imethyaminopyridine(DMAP) to catalyze the allylation reaction of active methylene compounds with cyclic Baylis-Hillman (BH) alcohol appeared recently. However, the reaction mechanism remains ambiguous, since the C- allylation process leads to an unexpected product (noted P1), corresponding to a direct allylation instead of conjugate allylation, which involves the most electrophilic center according to the electron withdrawing group CO effect. The main objective of the present theoretical study is to better understand the role of the DMAP catalytic activity as well as the process leading to the end- product (P1) for the catalytic reaction of a cyclic BH alcohol with active methylene compounds. For that purpose, we have carried out computations of a set of active methylene compounds varying by R1 and R2 toward the same alcohol, and we have attempted to rationalize the mechanisms thanks to the acid–base approach, and conceptual DFT tools such as chemical potential, hardness, Fukui functions, electrophilicity index and dual descriptor, as these approaches have shown a good prediction of reactions products.The present work is then organized as follows: In a first part some computational details will be given, introducing the reactivity indexes used in the present work, then Section 3 is dedicated to the discussion of the prediction of the selectivity and regioselectivity. The paper ends with some concluding remarks. In this work, we have shown, through DFT method at the B3LYP/6-311++G(d,p) level of theory that: The allylation of active methylene compounds with cyclic BH alcohol is governed by orbital control character. Hence the end- product denoted P1 is generated by direct allylation.

Keywords: DFT calculation, gas phase pKa, theoretical mechanism, orbital control, charge control, Fukui function, transition state

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Authors: Gerardo Arias, Richard Wall, Jamie Stevens

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Lucilia bufonivora Moniez, is an obligate parasite of toads and frogs widely distributed in Europe. Its sister taxon Lucilia silvarum Meigen behaves mainly as a carrion breeder in Europe, however it has been reported as a facultative parasite of amphibians. These two closely related species are morphologically almost identical, which has led to misidentification, and in fact, it has been suggested that the amphibian myiasis cases by L. silvarum reported in Europe should be attributed to L. bufonivora. Both species remain poorly studied and their taxonomic relationships are still unclear. The identification of the larval specimens involved in amphibian myiasis with molecular tools and phylogenetic analysis of these two closely related species may resolve this problem. In this work seventeen unidentified larval specimens extracted from toad myiasis cases of the UK, the Netherlands and Switzerland were obtained, their COX1 (mtDNA) and EF1-α (Nuclear DNA) gene regions were amplified and then sequenced. The 17 larval samples were identified with both molecular markers as L. bufonivora. Phylogenetic analysis was carried out with 10 other blowfly species, including L. silvarum samples from the UK and USA. Bayesian Inference trees of COX1 and a combined-gene dataset suggested that L. silvarum and L. bufonivora are separate sister species. However, the nuclear gene EF1-α does not appear to resolve their relationships, suggesting that the rates of evolution of the mtDNA are much faster than those of the nuclear DNA. This work provides the molecular evidence for successful identification of L. bufonivora and a molecular analysis of the populations of this obligate parasite from different locations across Europe. The relationships with L. silvarum are discussed.

Keywords: calliphoridae, molecular evolution, myiasis, obligate parasitism

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Authors: Jiahui Song

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The use of high-intensity, nanosecond electric pulses has been a recent development in biomedical. High-intensity (∼100 kV/cm), nanosecond duration-pulsed electric fields have been shown to induce cellular electroporation. This will lead to an increase in transmembrane conductivity and diffusive permeability. These effects will also alter the electrical potential across the membrane. The applications include electrically triggered intracellular calcium release, shrinkage of tumors, and temporary blockage of the action potential in nerves. In this research, the dynamics of pore formation with the presence of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. MD simulations show pore formation occurs for a pulse with the amplitude of 0.5V/nm at 1ns at temperature 316°K. Also increasing temperatures facilitate pore formation. When the temperature is increased to 323°K, pore forms at 0.75ns with the pulse amplitude of 0.5V/nm. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. Also, actual experimental observations are compared against MD simulation results.

Keywords: molecular dynamics, high-intensity, nanosecond, electroporation

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Authors: Emma K. Sales, Nilda G. Butardo

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The project was undertaken to determine the effects of modified tissue culture protocols e.g. age of culture and hormone levels (2,4-D) in generating somaclonal variation. Moreover, the utility of molecular markers (SSR and MSAP) in sorting off types/somaclones were investigated. Results show that somaclonal variation is in effect due to prolonged subculture and high 2,4-D concentration. The resultant variation was observed to be due to high level of methylation events specifically cytosine methylation either at the internal or external cytosine and was identified by methylation sensitive amplification polymorphism (MSAP). Simple sequence repeats (SSR) on the other hand, was able to associate a marker to a trait of interest. These therefore, show that molecular markers can be an important tool in sorting out variation/mutants at an early stage.

Keywords: methylation, MSAP, somaclones, SSR, subculture, 2, 4-D

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Authors: Jung-Hoon Han, Jooyoung Kwak

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Distances between cultures, institutions are gaining academic attention once again since the classical debate on the validity of globalization. Despite the incessant efforts to define international segments with various concepts, no significant attempts have been made considering the institutional dimensions. Resource-based theory and institutional theory provides useful insights in assessing market environment and understanding when and how MNEs loose or gain advantages. This study consists of two parts: identifying institutional clusters and predicting the effect of MNEs’ origin on the applicability of competitive advantages. MNEs in one country cluster are expected to use similar management systems.

Keywords: institutional theory, resource-based theory, institutional environment, cultural dimensions, cluster analysis, standardized management

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Authors: Gamze Dogan Birer

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Women’s shelters provide service to women who had been subjected to physical, psychological, economical, and sexual violence. It is proposed that adopting a trauma-informed approach in these shelters would contribute to the ‘woman-defined’ success of the service. This includes reshaping the physical qualities of the shelter, contacts, and interventions that women face during their stay in a way that accepts and addresses their traumatic experiences. It is stated in this paper that the trauma-informed approach has commonalities with the basic psychological needs that are proposed by self-determination theory. Therefore, it is proposed that self-determination theory can be used as a theoretical background for trauma-informed approach

Keywords: self determination theory, trauma informed approach, violence against women, women's shelters

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Authors: Ece A. Irmak, Amdulla O. Mekhrabov, M. Vedat Akdeniz

Abstract:

There is a growing interest in the modeling and simulation of magnetic nanoalloys by various computational methods. Magnetic crystalline/amorphous nanoparticles (NP) are interesting materials from both the applied and fundamental points of view, as their properties differ from those of bulk materials and are essential for advanced applications such as high-performance permanent magnets, high-density magnetic recording media, drug carriers, sensors in biomedical technology, etc. As an important magnetic material, Fe-Ni based nanoalloys have promising applications in the chemical industry (catalysis, battery), aerospace and stealth industry (radar absorbing material, jet engine alloys), magnetic biomedical applications (drug delivery, magnetic resonance imaging, biosensor) and computer hardware industry (data storage). The physical and chemical properties of the nanoalloys depend not only on the particle or crystallite size but also on composition and atomic ordering. Therefore, computer modeling is an essential tool to predict structural, electronic, magnetic and optical behavior at atomistic levels and consequently reduce the time for designing and development of new materials with novel/enhanced properties. Although first-principles quantum mechanical methods provide the most accurate results, they require huge computational effort to solve the Schrodinger equation for only a few tens of atoms. On the other hand, molecular dynamics method with appropriate empirical or semi-empirical inter-atomic potentials can give accurate results for the static and dynamic properties of larger systems in a short span of time. In this study, structural evolutions, magnetic and electronic properties of Fe-Ni based nanoalloys have been studied by using molecular dynamics (MD) method in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Density Functional Theory (DFT) in the Vienna Ab initio Simulation Package (VASP). The effects of particle size (in 2-10 nm particle size range) and temperature (300-1500 K) on stability and structural evolutions of amorphous and crystalline Fe-Ni bulk/nanoalloys have been investigated by combining molecular dynamic (MD) simulation method with Embedded Atom Model (EAM). EAM is applicable for the Fe-Ni based bimetallic systems because it considers both the pairwise interatomic interaction potentials and electron densities. Structural evolution of Fe-Ni bulk and nanoparticles (NPs) have been studied by calculation of radial distribution functions (RDF), interatomic distances, coordination number, core-to-surface concentration profiles as well as Voronoi analysis and surface energy dependences on temperature and particle size. Moreover, spin-polarized DFT calculations were performed by using a plane-wave basis set with generalized gradient approximation (GGA) exchange and correlation effects in the VASP-MedeA package to predict magnetic and electronic properties of the Fe-Ni based alloys in bulk and nanostructured phases. The result of theoretical modeling and simulations for the structural evolutions, magnetic and electronic properties of Fe-Ni based nanostructured alloys were compared with experimental and other theoretical results published in the literature.

Keywords: density functional theory, embedded atom model, Fe-Ni systems, molecular dynamics, nanoalloys

Procedia PDF Downloads 203

Authors: Muhammet Baldan, Emel Timuçin

Abstract:

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

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

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Authors: Z. Bayat

Abstract:

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

Keywords: DFT, adamantane, QSAR, Kovat

Procedia PDF Downloads 339