Search results for: molecular orbital theory

Authors: Leah Wright, Trevor Townsend

Abstract:

Mode choice models are crucial instruments in the analysis of travel behaviour. These models show the relationship between an individual’s choice of transportation mode for a given O-D pair and the individual’s socioeconomic characteristics such as household size and income level, age and/or gender, and the features of the transportation system. The most popular functional forms of these models are based on Utility-Based Choice Theory, which addresses the uncertainty in the decision-making process with the use of an error term. However, with the development of artificial intelligence, many researchers have started to take a different approach to travel demand modelling. In recent times, researchers have looked at using neural networks, fuzzy logic and rough set theory to develop improved mode choice formulas. The concept of cloud theory has recently been introduced to model decision-making under uncertainty. Unlike the previously mentioned theories, cloud theory recognises a relationship between randomness and fuzziness, two of the most common types of uncertainty. This research aims to investigate the use of cloud theory in mode choice models. This paper highlights the conceptual framework of the mode choice model using cloud theory. Merging decision-making under uncertainty and mode choice models is state of the art. The cloud theory model is expected to address the issues and concerns with the nested logit and improve the design of mode choice models and their use in travel demand.

Keywords: Cloud theory, decision-making, mode choice models, travel behaviour, uncertainty

Procedia PDF Downloads 388

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

Abstract:

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

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

Procedia PDF Downloads 347

Authors: Salah Belaidi

Abstract:

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

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

Procedia PDF Downloads 36

Authors: Jaroslav Masek, Juraj Camaj, Eva Nedeliakova

Abstract:

The aim of optimization of store management is not only designing the situation of store management itself including its equipment, technology and operation. In optimization of store management we need to consider also synchronizing of technological, transport, store and service operations throughout the whole process of logistic chain in such a way that a natural flow of material from provider to consumer will be achieved the shortest possible way, in the shortest possible time in requested quality and quantity and with minimum costs. The paper deals with the application of the queuing theory for optimization of warehouse processes. The first part refers to common information about the problematic of warehousing and using mathematical methods for logistics chains optimization. The second part refers to preparing a model of a warehouse within queuing theory. The conclusion of the paper includes two examples of using queuing theory in praxis.

Keywords: queuing theory, logistics system, mathematical methods, warehouse optimization

Procedia PDF Downloads 593

Authors: Abel Kahuni

Abstract:

Cooperative game theory (CGT) postulates that groups of players are crucial units of the decision-making and impose cooperative behaviour. Accordingly, cooperative games are regarded as competition between coalitions of players, rather than between individual players. However, the basic supposition in CGT is that the cooperative is formed by all players. One of the emerging questions in CGT is how to develop cooperatives and fairly allocate the payoff. Cooperative Game Theory (CGT) may provide a framework and insights into the ways small holder farmers in rural resettlements may develop competitive advantage through marketing cooperatives. This conceptual paper proposes a non-competition model for small holder farmers of homogenous agri-commodity under CGT conditions. This paper will also provide brief insights into to the theory of cooperative games in-order to generate an understanding of CGT, cooperative marketing gains and its application in small holder farming arrangements. Accordingly, the objective is to provide a basic introduction to this theory in connection with economic competitive theories in the context of small holder farmers. The key value proposition of CGT is the equitable and fair sharing of cooperative gains.

Keywords: game theory, cooperative game theory, cooperatives, competition

Procedia PDF Downloads 77

Authors: Ambrish Singh

Abstract:

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

Procedia PDF Downloads 196

Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

Abstract:

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

Procedia PDF Downloads 139

Authors: Salma M. Wakil

Abstract:

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

Procedia PDF Downloads 458

Authors: Sajjad Seifoori

Abstract:

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

Procedia PDF Downloads 329

Authors: D. van der Merwe

Abstract:

Despite unprecedented changes in the media formats, typologies, delivery channels, and content that can be seen between Walter Benjamin’s writings from the era of modernity and those observable in the contemporary era of metamodernity, parallels can be drawn between the media effects experienced by audiences across the temporal divide. This paper will explore alignments between these two eras as evidenced by various media effects. First, convergence in the historical paradigm of film will be compared with the same effect as seen within the digital domain. Second, the uses and gratifications theory will be explored to delineate parallels in terms of user behaviours across both eras, regardless of medium. Third, cultivation theory and its role in manipulation via the media in both modernity and metamodernity will be discussed. Lastly, similarities between the archetypal personae populating each era will be unpacked.

Keywords: convergence, cultivation theory, media effects, metamodernity, uses and gratifications theory

Procedia PDF Downloads 13

Authors: K. Parandhama Gowd

Abstract:

Space technologies have changed the way we live in the present day society and manage many aspects of our daily affairs through Remote sensing, Navigation & Communications. Further, defense and military usage of spacecraft has increased tremendously along with civilian purposes. The number of satellites deployed in space in Low Earth Orbit (LEO), Medium Earth Orbit (MEO), and the Geostationary Orbit (GEO) has gone up. The dependency on remote sensing and operational capabilities are most invariably to be exploited more and more in future. Every country is acquiring spacecraft in one way or other for their daily needs, and spacecraft numbers are likely to increase significantly and create spacecraft traffic problems. The aim of this research paper is to propose innovative design concepts for adaptive spacecraft. The main idea here is to improve existing design methods of spacecraft design and development to further improve upon design considerations for futuristic adaptive spacecraft with inbuilt features for automatic adaptability and self-protection. In other words, the innovative design considerations proposed here are to have future spacecraft with self-organizing capabilities for orbital control and protection from anti-satellite weapons (ASAT). Here, an attempt is made to propose design and develop futuristic spacecraft for 2030 and beyond due to tremendous advancements in VVLSI, miniaturization, and nano antenna array technologies, including nano technologies are expected.

Keywords: satellites, low earth orbit (LEO), medium earth orbit (MEO), geostationary earth orbit (GEO), self-organizing control system, anti-satellite weapons (ASAT), orbital control, radar warning receiver, missile warning receiver, laser warning receiver, attitude and orbit control systems (AOCS), command and data handling (CDH)

Procedia PDF Downloads 296

Authors: Fahad Alsharari, Mohd Salmi Md. Noorani

Abstract:

A Motzkin shift is a mathematical model for constraints on genetic sequences. In terms of the theory of symbolic dynamics, the Motzkin shift is nonsofic, and therefore, we cannot use the Perron-Frobenius theory to calculate its topological entropy. The Motzkin shift M(M,N) which comes from language theory, is defined to be the shift system over an alphabet A that consists of N negative symbols, N positive symbols and M neutral symbols. For an x in the full shift AZ, x is in M(M,N) if and only if every finite block appearing in x has a non-zero reduced form. Therefore, the constraint for x cannot be bounded in length. K. Inoue has shown that the entropy of the Motzkin shift M(M,N) is log(M + N + 1). In this paper, we find a new method of calculating the topological entropy of the Motzkin shift M(M,N) without any measure theoretical discussion.

Keywords: entropy, Motzkin shift, mathematical model, theory

Procedia PDF Downloads 476

Authors: Thangaraj Arasakumar, Athar Ata, Palathurai Subramaniam Mohan

Abstract:

A series of novel 4-quinolone-3-carboxylic acid grafted spiropyrrolidines as new type of antibacterial agents were synthesized via multicomponent 1,3-dipolar cycloaddition reaction of an azomethine ylides with a newly prepared (E)-4-oxo-6-(3-phenyl-acryloyl)-1,4-dihydro-quinoline-3-carboxylic acids in high regioselectivity with good yields. The structure of cycloadduct characterized by FT IR, mass, 1H, 13C, 2D NMR techniques and elemental analysis. Structure and spectrometry of compound 8a has been investigated theoretically by using HF and DFT approach at B3LYP, M05-2x/6-31G* levels of theories. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. A good agreement is found between the measured and calculated values. The DFT studies support the molecular mechanism of this cycloaddition reaction and determine the molecular electrostatic potential and thermodynamic properties. Furthermore, the antibacterial activities of synthesized compounds were evaluated against Gram-positive bacteria (Staphylococcus aureus, Bacillus subtilis) and Gram-negative bacteria strains (Escherichia coli, Klebsiella pneumoniae). Among 21 compounds screened, 8f and 8p were found to be more active against tested bacteria.

Keywords: antibacterial activity, azomethine ylide, DFT calculation, spirooxindole

Procedia PDF Downloads 215

Authors: Afsheen Aman, Shah Ali Ul Qader

Abstract:

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

Procedia PDF Downloads 396

Authors: Zabihullah Mahdi, Khwaja Naweed Seddiqi, Shigeo Honma

Abstract:

Through many types of research and practical studies, it has been identified that the average oil recovery factor of a petroleum reservoir is about 30 to 35 %. This study is focused on enhanced oil recovery by laboratory experiment and graphical investigation based on Buckley-Leverett theory. Horizontal oil displacement by water, in a petroleum reservoir is analyzed under the Buckley-Leverett frontal displacement theory. The extraction and prerequisite of this theory are based and pursued focusing on the key factors that control displacement. The theory is executable to the waterflooding method, which is generally employed in petroleum engineering reservoirs to sustain oil production recovery, and the techniques for evaluating the average water saturation behind the water front and the oil recovery factors in the reservoirs are presented. In this paper, the Buckley-Leverett theory handled to an experimental model and the amount of recoverable oil are investigated to be over 35%. The irreducible water saturation, viz. connate water saturation, in the reservoir is also a significant inspiration for the recovery.

Keywords: Buckley-Leverett theory, waterflooding technique, petroleum engineering, immiscible displacement

Procedia PDF Downloads 258

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

Abstract:

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

Procedia PDF Downloads 305

Authors: Zahra Kouzehgari

Abstract:

Since the early emergence of chaos theory in the 1970s in mathematics and physical science, it has increasingly been developed and adapted in social sciences as well. The non-linear and dynamic characteristics of the theory make it a useful conceptual framework to interpret the complex social systems behavior. Regarding chaotic approach principals, sensitivity to initial conditions, dynamic adoption, strange attractors and unpredictability this paper aims to examine whether chaos approach could interpret the ancient social changes. To do this, at first, a brief history of the chaos theory, its development and application in social science as well as the principals making the theory, then its application in archaeological since has been reviewed. The study demonstrates that although based on existing archaeological records reconstruct the whole social system of the human past, the non-linear approaches in studying social complex systems would be of a great help in finding general order of the ancient societies and would enable us to shed light on some of the social phenomena in the human history or to make sense of them.

Keywords: archaeology, non-linear approach, chaos theory, ancient social systems

Procedia PDF Downloads 283

Authors: A. Rajabpour, A. Hadizadeh Kheirkhah

Abstract:

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

Procedia PDF Downloads 308

Authors: Vaclav Heral

Abstract:

Ideas about the mechanism of heterogeneous catalytic hydrogenation are diverse. The Horiuti-Polanyi mechanism is most often referred to, based on the idea of a semi-hydrogenated state. In our opinion, it does not represent a satisfactory explanation of the hydrogenation mechanism, because, for example: (1) It neglects the fact that the bond of atomic hydrogen to the metal surface is strongly polarized, (2) It does not explain why a surface deprived of atomic hydrogen (by thermal desorption or by alkyne) loses isomerization capabilities, but hydrogenation capabilities remain preserved, (3) It was observed that during the hydrogenation of 1-alkenes, the reaction can be of the 0th order to hydrogen and to the alkene at the same time, which is excluded during the competitive adsorption of both reactants on the catalyst surface. We offer an alternative mechanism that satisfactorily explains many of the ambiguities: It is the idea of an independent course of olefin isomerization, catalyzed by acidic atomic hydrogen bonded on the surface of the catalyst, in addition to the hydrogenation itself, in which a two-layer complex appears on the surface of the catalyst: olefin bound to the surface and molecular hydrogen bound to it in the second layer. The rate-determining step of hydrogenation is the conversion of this complex into the final product. We believe that the Horiuti-Polanyi mechanism is flawed and we naturally think that our two-layer theory better describes the experimental findings.

Keywords: acidity of hydrogenation catalyst, Horiuti-Polanyi, hydrogenation, two-layer hydrogenation

Procedia PDF Downloads 72

Authors: Caroline Kim

Abstract:

The designation autism spectrum disorder (ASD) groups complex disorders in the development of the brain. Autism is defined essentially as a condition in which an individual lacks a theory of mind. The theory of mind, in this sense, explains the ability of an individual to attribute feelings, emotions, or thoughts to another person. An autistic patient is characteristically unable to determine what an interlocutor is feeling, or to understand the beliefs of others. However, it is possible that autism cannot plausibly characterized as the lack of theory of mind in an individual. Genes, the bran, and its interplay with environmental factors may also cause autism. A mutation in a gene may be hereditary, or instigated by diseases such as mumps. Though an autistic patient may experience abnormalities in the cerebellum and the cortical regions, these are in fact only possible theories as to a biochemical explanation behind the disability. The prevailing theory identifying autism with lacking the theory of mind is supported by behavioral observation, but this form of observation is itself determined by socially constructed standards, limiting the possibility for empirical verification. The theory of mind infers that the beliefs and emotions of people are causally based on their behavior. This paper demonstrates the fallacy of this inference, critiquing its basis in socially constructed values, and arguing instead for a biochemical approach free from the conceptual apparatus of language and social expectation.

Keywords: autism spectrum disorder, sociology of psychology, social construction, the theory of mind

Procedia PDF Downloads 403

Authors: Jonathan H. Westover, Jacque P. Westover, Maureen S. Andrade

Abstract:

Though learning theories vary in complexity and usefulness, a thorough understanding of foundational learning theories is a necessity in today’s educational environment. Additionally, learning theories lead to approaches in instruction that can affect student motivation and learning. The combination of a learning theory and elements to enhance student motivation can create a learning context where the student can thrive in their educational pursuits. This paper will provide an overview of three main learning theories: (1) Behavioral Theory, (2) Cognitive Theory, and (3) Constructivist Theory and explore their connection to elements of student learning motivation. Finally, we apply these learning theories and elements of student motivation to the following two context: (1) The FastStart Program at the Community College of Denver, and (2) An Online Academic English Language Course. We discussed potential of the program and course to have success in increasing student success outcomes.

Keywords: learning theory, student motivation, inclusive pedagogy, developmental education

Procedia PDF Downloads 256

Authors: Nouf Alharbi

Abstract:

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

Procedia PDF Downloads 133

Authors: Gerardo Arias, Richard Wall, Jamie Stevens

Abstract:

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

Procedia PDF Downloads 242

Authors: Jiahui Song

Abstract:

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

Procedia PDF Downloads 112

Authors: Emma K. Sales, Nilda G. Butardo

Abstract:

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

Procedia PDF Downloads 301

Authors: Ali Oveysi Sarabi

Abstract:

The dimensions of nanostructures are in the range of inter-atomic spacing of the structures which makes them impossible to be modeled as a continuum. Nanoscale size-effects on vibration analysis of nanobeams embedded in an elastic medium is investigated using different types of beam theory. To this end, Eringen’s nonlocal elasticity is incorporated to various beam theories namely as Euler-Bernoulli beam theory (EBT), Timoshenko beam theory (TBT), Reddy beam theory (RBT), and Levinson beam theory (LBT). The surrounding elastic medium is simulated with both Winkler and Pasternak foundation models and the difference between them is studies. Explicit formulas are presented to obtain the natural frequencies of nanobeam corresponding to each nonlocal beam theory. Selected numerical results are given for different values of the non-local parameter, Winkler modulus parameter, Pasternak modulus parameter and aspect ratio of the beam that imply the effects of them, separately. It is observed that the values of natural frequency are strongly dependent on the stiffness of elastic medium and the value of the non-local parameter and these dependencies varies with the value of aspect ratio and mode number.

Keywords: nanobeams, free vibration, nonlocal elasticity, winkler foundation model, Pasternak foundation model, beam theories

Procedia PDF Downloads 536

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 366

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

Abstract:

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

Procedia PDF Downloads 160

Authors: Elzbieta Babula, Juhyun Park

Abstract:

Tversky and Kahneman’s cumulative prospect theory assumes symmetric probability cumulation with regard to the reference point within decision weights. Theoretically, this model should be invariant under the change of the direction of probability cumulation. In the present study, this phenomenon is being investigated by creating a reference model that allows verifying the parameter interactions in the cumulative prospect theory specifications. The simultaneous parametric fitting of utility and weighting functions is applied to binary choice data from the experiment. The results show that the flexibility of the probability weighting function is a crucial characteristic allowing to prevent parameter interactions while estimating cumulative prospect theory.

Keywords: binary choice experiment, cumulative prospect theory, decision weights, parameter interactions

Procedia PDF Downloads 215

Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

Abstract:

In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

Procedia PDF Downloads 341