Search results for: in silico model
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 16713

Search results for: in silico model

16623 Implementation and Validation of a Damage-Friction Constitutive Model for Concrete

Authors: L. Madouni, M. Ould Ouali, N. E. Hannachi

Abstract:

Two constitutive models for concrete are available in ABAQUS/Explicit, the Brittle Cracking Model and the Concrete Damaged Plasticity Model, and their suitability and limitations are well known. The aim of the present paper is to implement a damage-friction concrete constitutive model and to evaluate the performance of this model by comparing the predicted response with experimental data. The constitutive formulation of this material model is reviewed. In order to have consistent results, the parameter identification and calibration for the model have been performed. Several numerical simulations are presented in this paper, whose results allow for validating the capability of the proposed model for reproducing the typical nonlinear performances of concrete structures under different monotonic and cyclic load conditions. The results of the evaluation will be used for recommendations concerning the application and further improvements of the investigated model.

Keywords: Abaqus, concrete, constitutive model, numerical simulation

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16622 In silico Designing of Imidazo [4,5-b] Pyridine as a Probable Lead for Potent Decaprenyl Phosphoryl-β-D-Ribose 2′-Epimerase (DprE1) Inhibitors as Antitubercular Agents

Authors: Jineetkumar Gawad, Chandrakant Bonde

Abstract:

Tuberculosis (TB) is a major worldwide concern whose control has been exacerbated by HIV, the rise of multidrug-resistance (MDR-TB) and extensively drug resistance (XDR-TB) strains of Mycobacterium tuberculosis. The interest for newer and faster acting antitubercular drugs are more remarkable than any time. To search potent compounds is need and challenge for researchers. Here, we tried to design lead for inhibition of Decaprenyl phosphoryl-β-D-ribose 2′-epimerase (DprE1) enzyme. Arabinose is an essential constituent of mycobacterial cell wall. DprE1 is a flavoenzyme that converts decaprenylphosphoryl-D-ribose into decaprenylphosphoryl-2-keto-ribose, which is intermediate in biosynthetic pathway of arabinose. Latter, DprE2 converts keto-ribose into decaprenylphosphoryl-D-arabinose. We had a selection of 23 compounds from azaindole series for computational study, and they were drawn using marvisketch. Ligands were prepared using Maestro molecular modeling interface, Schrodinger, v10.5. Common pharmacophore hypotheses were developed by applying dataset thresholds to yield active and inactive set of compounds. There were 326 hypotheses were developed. On the basis of survival score, ADRRR (Survival Score: 5.453) was selected. Selected pharmacophore hypotheses were subjected to virtual screening results into 1000 hits. Hits were prepared and docked with protein 4KW5 (oxydoreductase inhibitor) was downloaded in .pdb format from RCSB Protein Data Bank. Protein was prepared using protein preparation wizard. Protein was preprocessed, the workspace was analyzed using force field OPLS 2005. Glide grid was generated by picking single atom in molecule. Prepared ligands were docked with prepared protein 4KW5 using Glide docking. After docking, on the basis of glide score top-five compounds were selected, (5223, 5812, 0661, 0662, and 2945) and the glide docking score (-8.928, -8.534, -8.412, -8.411, -8.351) respectively. There were interactions of ligand and protein, specifically HIS 132, LYS 418, TRY 230, ASN 385. Pi-pi stacking was observed in few compounds with basic Imidazo [4,5-b] pyridine ring. We had basic azaindole ring in parent compounds, but after glide docking, we received compounds with Imidazo [4,5-b] pyridine as a basic ring. That might be the new lead in the process of drug discovery.

Keywords: DprE1 inhibitors, in silico drug designing, imidazo [4, 5-b] pyridine, lead, tuberculosis

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16621 Model Driven Architecture Methodologies: A Review

Authors: Arslan Murtaza

Abstract:

Model Driven Architecture (MDA) is technique presented by OMG (Object Management Group) for software development in which different models are proposed and converted them into code. The main plan is to identify task by using PIM (Platform Independent Model) and transform it into PSM (Platform Specific Model) and then converted into code. In this review paper describes some challenges and issues that are faced in MDA, type and transformation of models (e.g. CIM, PIM and PSM), and evaluation of MDA-based methodologies.

Keywords: OMG, model driven rrchitecture (MDA), computation independent model (CIM), platform independent model (PIM), platform specific model(PSM), MDA-based methodologies

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16620 The Influence of the Concentration and Temperature on the Rheological Behavior of Carbonyl-Methylcellulose

Authors: Mohamed Rabhi, Kouider Halim Benrahou

Abstract:

The rheological properties of the carbonyl-methylcellulose (CMC), of different concentrations (25000, 50000, 60000, 80000 and 100000 ppm) and different temperatures were studied. We found that the rheological behavior of all CMC solutions presents a pseudo-plastic behavior, it follows the model of Ostwald-de Waele. The objective of this work is the modeling of flow by the CMC Cross model. The Cross model gives us the variation of the viscosity according to the shear rate. This model allowed us to adjust more clearly the rheological characteristics of CMC solutions. A comparison between the Cross model and the model of Ostwald was made. Cross the model fitting parameters were determined by a numerical simulation to make an approach between the experimental curve and those given by the two models. Our study has shown that the model of Cross, describes well the flow of "CMC" for low concentrations.

Keywords: CMC, rheological modeling, Ostwald model, cross model, viscosity

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16619 3D Model of Rain-Wind Induced Vibration of Inclined Cable

Authors: Viet-Hung Truong, Seung-Eock Kim

Abstract:

Rain–wind induced vibration of inclined cable is a special aerodynamic phenomenon because it is easily influenced by many factors, especially the distribution of rivulet and wind velocity. This paper proposes a new 3D model of inclined cable, based on single degree-of-freedom model. Aerodynamic forces are firstly established and verified with the existing results from a 2D model. The 3D model of inclined cable is developed. The 3D model is then applied to assess the effects of wind velocity distribution and the continuity of rivulets on the cable. Finally, an inclined cable model with small sag is investigated.

Keywords: 3D model, rain - wind induced vibration, rivulet, analytical model

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16618 Identification of Potent and Selective SIRT7 Anti-Cancer Inhibitor via Structure-Based Virtual Screening and Molecular Dynamics Simulation

Authors: Md. Fazlul Karim, Ashik Sharfaraz, Aysha Ferdoushi

Abstract:

Background: Computational medicinal chemistry approaches are used for designing and identifying new drug-like molecules, predicting properties and pharmacological activities, and optimizing lead compounds in drug development. SIRT7, a nicotinamide adenine dinucleotide (NAD+)-dependent deacylase which regulates aging, is an emerging target for cancer therapy with mounting evidence that SIRT7 downregulation plays important roles in reversing cancer phenotypes and suppressing tumor growth. Activation or altered expression of SIRT7 is associated with the progression and invasion of various cancers, including liver, breast, gastric, prostate, and non-small cell lung cancer. Objectives: The goal of this work was to identify potent and selective bioactive candidate inhibitors of SIRT7 by in silico screening of small molecule compounds obtained from Nigella sativa (N. sativa). Methods: SIRT7 structure was retrieved from The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), and its active site was identified using CASTp and metaPocket. Molecular docking simulation was performed with PyRx 0.8 virtual screening software. Drug-likeness properties were tested using SwissADME and pkCSM. In silico toxicity was evaluated by Osiris Property Explorer. Bioactivity was predicted by Molinspiration software. Antitumor activity was screened for Prediction of Activity Spectra for Substances (PASS) using Way2Drug web server. Molecular dynamics (MD) simulation was carried out by Desmond v3.6 package. Results: A total of 159 bioactive compounds from the N. Sativa were screened against the SIRT7 enzyme. Five bioactive compounds: chrysin (CID:5281607), pinocembrin (CID:68071), nigellidine (CID:136828302), nigellicine (CID:11402337), and epicatechin (CID:72276) were identified as potent SIRT7 anti-cancer candidates after docking score evaluation and applying Lipinski's Rule of Five. Finally, MD simulation identified Chrysin as the top SIRT7 anti-cancer candidate molecule. Conclusion: Chrysin, which shows a potential inhibitory effect against SIRT7, can act as a possible anti-cancer drug candidate. This inhibitor warrants further evaluation to check its pharmacokinetics and pharmacodynamics properties both in vitro and in vivo.

Keywords: SIRT7, antitumor, molecular docking, molecular dynamics simulation

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16617 Identifying Model to Predict Deterioration of Water Mains Using Robust Analysis

Authors: Go Bong Choi, Shin Je Lee, Sung Jin Yoo, Gibaek Lee, Jong Min Lee

Abstract:

In South Korea, it is difficult to obtain data for statistical pipe assessment. In this paper, to address these issues, we find that various statistical model presented before is how data mixed with noise and are whether apply in South Korea. Three major type of model is studied and if data is presented in the paper, we add noise to data, which affects how model response changes. Moreover, we generate data from model in paper and analyse effect of noise. From this we can find robustness and applicability in Korea of each model.

Keywords: proportional hazard model, survival model, water main deterioration, ecological sciences

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16616 Primer Design for the Detection of Secondary Metabolite Biosynthetic Pathways in Metagenomic Data

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

Abstract:

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

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

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16615 Equivalent Circuit Model for the Eddy Current Damping with Frequency-Dependence

Authors: Zhiguo Shi, Cheng Ning Loong, Jiazeng Shan, Weichao Wu

Abstract:

This study proposes an equivalent circuit model to simulate the eddy current damping force with shaking table tests and finite element modeling. The model is firstly proposed and applied to a simple eddy current damper, which is modelled in ANSYS, indicating that the proposed model can simulate the eddy current damping force under different types of excitations. Then, a non-contact and friction-free eddy current damper is designed and tested, and the proposed model can reproduce the experimental observations. The excellent agreement between the simulated results and the experimental data validates the accuracy and reliability of the equivalent circuit model. Furthermore, a more complicated model is performed in ANSYS to verify the feasibility of the equivalent circuit model in complex eddy current damper, and the higher-order fractional model and viscous model are adopted for comparison.

Keywords: equivalent circuit model, eddy current damping, finite element model, shake table test

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16614 The Extended Skew Gaussian Process for Regression

Authors: M. T. Alodat

Abstract:

In this paper, we propose a generalization to the Gaussian process regression(GPR) model called the extended skew Gaussian process for regression(ESGPr) model. The ESGPR model works better than the GPR model when the errors are skewed. We derive the predictive distribution for the ESGPR model at a new input. Also we apply the ESGPR model to FOREX data and we find that it fits the Forex data better than the GPR model.

Keywords: extended skew normal distribution, Gaussian process for regression, predictive distribution, ESGPr model

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16613 Camera Model Identification for Mi Pad 4, Oppo A37f, Samsung M20, and Oppo f9

Authors: Ulrich Wake, Eniman Syamsuddin

Abstract:

The model for camera model identificaiton is trained using pretrained model ResNet43 and ResNet50. The dataset consists of 500 photos of each phone. Dataset is divided into 1280 photos for training, 320 photos for validation and 400 photos for testing. The model is trained using One Cycle Policy Method and tested using Test-Time Augmentation. Furthermore, the model is trained for 50 epoch using regularization such as drop out and early stopping. The result is 90% accuracy for validation set and above 85% for Test-Time Augmentation using ResNet50. Every model is also trained by slightly updating the pretrained model’s weights

Keywords: ​ One Cycle Policy, ResNet34, ResNet50, Test-Time Agumentation

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16612 Recognition of New Biomarkers in the Epigenetic Pathway of Breast Cancer

Authors: Fatemeh Zeinali Sehrig

Abstract:

This study aimed to evaluate the expression of miR-299-3p, DNMT1, DNMT3A, and DNMT3B in breast cancer samples and investigate their diagnostic significance. Using the GSE40525 and GSE45666, the miR-299-3p expression level was studied in breast cancer tissues. Also, the expression levels of DNMT1, DNMT3A, and DNMT3B were investigated by analyzing GSE61725, GSE86374, and GSE37751 datasets. The target genes were studied in terms of biological processes of molecular functions and cellular components. Consistent with the in silico results, miR-299-3p expression was substantially decreased in breast cancer tissues, and the expression levels of DNMT1, DNMT3A, and DNMT3B were considerably upregulated in breast cancer samples. It was found that the expression levels of miR-299-3p and DNMT1, DNMT3A, and DNMT3B could be valuable diagnostic tools for detecting breast cancer. Also, miR-299-3p downregulation may play a role in DNMT1, DNMT3A, and DNMT3B upregulation in breast cancer.

Keywords: breast cancer, miR-299-3p, DNMTs, GEO database

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16611 A Theoretical Hypothesis on Ferris Wheel Model of University Social Responsibility

Authors: Le Kang

Abstract:

According to the nature of the university, as a free and responsible academic community, USR is based on a different foundation —academic responsibility, so the Pyramid and the IC Model of CSR could not fully explain the most distinguished feature of USR. This paper sought to put forward a new model— Ferris Wheel Model, to illustrate the nature of USR and the process of achievement. The Ferris Wheel Model of USR shows the university creates a balanced, fairness and neutrality systemic structure to afford social responsibilities; that makes the organization could obtain a synergistic effect to achieve more extensive interests of stakeholders and wider social responsibilities.

Keywords: USR, achievement model, ferris wheel model, social responsibilities

Procedia PDF Downloads 718
16610 Computational Investigation on Structural and Functional Impact of Oncogenes and Tumor Suppressor Genes on Cancer

Authors: Abdoulie K. Ceesay

Abstract:

Within the sequence of the whole genome, it is known that 99.9% of the human genome is similar, whilst our difference lies in just 0.1%. Among these minor dissimilarities, the most common type of genetic variations that occurs in a population is SNP, which arises due to nucleotide substitution in a protein sequence that leads to protein destabilization, alteration in dynamics, and other physio-chemical properties’ distortions. While causing variations, they are equally responsible for our difference in the way we respond to a treatment or a disease, including various cancer types. There are two types of SNPs; synonymous single nucleotide polymorphism (sSNP) and non-synonymous single nucleotide polymorphism (nsSNP). sSNP occur in the gene coding region without causing a change in the encoded amino acid, while nsSNP is deleterious due to its replacement of a nucleotide residue in the gene sequence that results in a change in the encoded amino acid. Predicting the effects of cancer related nsSNPs on protein stability, function, and dynamics is important due to the significance of phenotype-genotype association of cancer. In this thesis, Data of 5 oncogenes (ONGs) (AKT1, ALK, ERBB2, KRAS, BRAF) and 5 tumor suppressor genes (TSGs) (ESR1, CASP8, TET2, PALB2, PTEN) were retrieved from ClinVar. Five common in silico tools; Polyphen, Provean, Mutation Assessor, Suspect, and FATHMM, were used to predict and categorize nsSNPs as deleterious, benign, or neutral. To understand the impact of each variation on the phenotype, Maestro, PremPS, Cupsat, and mCSM-NA in silico structural prediction tools were used. This study comprises of in-depth analysis of 10 cancer gene variants downloaded from Clinvar. Various analysis of the genes was conducted to derive a meaningful conclusion from the data. Research done indicated that pathogenic variants are more common among ONGs. Our research also shows that pathogenic and destabilizing variants are more common among ONGs than TSGs. Moreover, our data indicated that ALK(409) and BRAF(86) has higher benign count among ONGs; whilst among TSGs, PALB2(1308) and PTEN(318) genes have higher benign counts. Looking at the individual cancer genes predisposition or frequencies of causing cancer according to our research data, KRAS(76%), BRAF(55%), and ERBB2(36%) among ONGs; and PTEN(29%) and ESR1(17%) among TSGs have higher tendencies of causing cancer. Obtained results can shed light to the future research in order to pave new frontiers in cancer therapies.

Keywords: tumor suppressor genes (TSGs), oncogenes (ONGs), non synonymous single nucleotide polymorphism (nsSNP), single nucleotide polymorphism (SNP)

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16609 Model Predictive Control of Three Phase Inverter for PV Systems

Authors: Irtaza M. Syed, Kaamran Raahemifar

Abstract:

This paper presents a model predictive control (MPC) of a utility interactive three phase inverter (TPI) for a photovoltaic (PV) system at commercial level. The proposed model uses phase locked loop (PLL) to synchronize TPI with the power electric grid (PEG) and performs MPC control in a dq reference frame. TPI model consists of boost converter (BC), maximum power point tracking (MPPT) control, and a three leg voltage source inverter (VSI). Operational model of VSI is used to synthesize sinusoidal current and track the reference. Model is validated using a 35.7 kW PV system in Matlab/Simulink. Implementation and results show simplicity and accuracy, as well as reliability of the model.

Keywords: model predictive control, three phase voltage source inverter, PV system, Matlab/simulink

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16608 Model Observability – A Monitoring Solution for Machine Learning Models

Authors: Amreth Chandrasehar

Abstract:

Machine Learning (ML) Models are developed and run in production to solve various use cases that help organizations to be more efficient and help drive the business. But this comes at a massive development cost and lost business opportunities. According to the Gartner report, 85% of data science projects fail, and one of the factors impacting this is not paying attention to Model Observability. Model Observability helps the developers and operators to pinpoint the model performance issues data drift and help identify root cause of issues. This paper focuses on providing insights into incorporating model observability in model development and operationalizing it in production.

Keywords: model observability, monitoring, drift detection, ML observability platform

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16607 All-or-None Principle and Weakness of Hodgkin-Huxley Mathematical Model

Authors: S. A. Sadegh Zadeh, C. Kambhampati

Abstract:

Mathematical and computational modellings are the necessary tools for reviewing, analysing, and predicting processes and events in the wide spectrum range of scientific fields. Therefore, in a field as rapidly developing as neuroscience, the combination of these two modellings can have a significant role in helping to guide the direction the field takes. The paper combined mathematical and computational modelling to prove a weakness in a very precious model in neuroscience. This paper is intended to analyse all-or-none principle in Hodgkin-Huxley mathematical model. By implementation the computational model of Hodgkin-Huxley model and applying the concept of all-or-none principle, an investigation on this mathematical model has been performed. The results clearly showed that the mathematical model of Hodgkin-Huxley does not observe this fundamental law in neurophysiology to generating action potentials. This study shows that further mathematical studies on the Hodgkin-Huxley model are needed in order to create a model without this weakness.

Keywords: all-or-none, computational modelling, mathematical model, transmembrane voltage, action potential

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16606 Multiscale Modelling of Citrus Black Spot Transmission Dynamics along the Pre-Harvest Supply Chain

Authors: Muleya Nqobile, Winston Garira

Abstract:

We presented a compartmental deterministic multi-scale model which encompass internal plant defensive mechanism and pathogen interaction, then we consider nesting the model into the epidemiological model. The objective was to improve our understanding of the transmission dynamics of within host and between host of Guignardia citricapa Kiely. The inflow of infected class was scaled down to individual level while the outflow was scaled up to average population level. Conceptual model and mathematical model were constructed to display a theoretical framework which can be used for predicting or identify disease pattern.

Keywords: epidemiological model, mathematical modelling, multi-scale modelling, immunological model

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16605 Proposal for a Generic Context Meta-Model

Authors: Jaouadi Imen, Ben Djemaa Raoudha, Ben Abdallah Hanene

Abstract:

The access to relevant information that is adapted to users’ needs, preferences and environment is a challenge in many applications running. That causes an appearance of context-aware systems. To facilitate the development of this class of applications, it is necessary that these applications share a common context meta-model. In this article, we will present our context meta-model that is defined using the OMG Meta Object facility (MOF). This meta-model is based on the analysis and synthesis of context concepts proposed in literature.

Keywords: context, meta-model, MOF, awareness system

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16604 Model of MSD Risk Assessment at Workplace

Authors: K. Sekulová, M. Šimon

Abstract:

This article focuses on upper-extremity musculoskeletal disorders risk assessment model at workplace. In this model are used risk factors that are responsible for musculoskeletal system damage. Based on statistic calculations the model is able to define what risk of MSD threatens workers who are under risk factors. The model is also able to say how MSD risk would decrease if these risk factors are eliminated.

Keywords: ergonomics, musculoskeletal disorders, occupational diseases, risk factors

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16603 Identification of Classes of Bilinear Time Series Models

Authors: Anthony Usoro

Abstract:

In this paper, two classes of bilinear time series model are obtained under certain conditions from the general bilinear autoregressive moving average model. Bilinear Autoregressive (BAR) and Bilinear Moving Average (BMA) Models have been identified. From the general bilinear model, BAR and BMA models have been proved to exist for q = Q = 0, => j = 0, and p = P = 0, => i = 0 respectively. These models are found useful in modelling most of the economic and financial data.

Keywords: autoregressive model, bilinear autoregressive model, bilinear moving average model, moving average model

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16602 A Nonlinear Visco-Hyper Elastic Constitutive Model for Modelling Behavior of Polyurea at Large Deformations

Authors: Shank Kulkarni, Alireza Tabarraei

Abstract:

The fantastic properties of polyurea such as flexibility, durability, and chemical resistance have brought it a wide range of application in various industries. Effective prediction of the response of polyurea under different loading and environmental conditions necessitates the development of an accurate constitutive model. Similar to most polymers, the behavior of polyurea depends on both strain and strain rate. Therefore, the constitutive model should be able to capture both these effects on the response of polyurea. To achieve this objective, in this paper, a nonlinear hyper-viscoelastic constitutive model is developed by the superposition of a hyperelastic and a viscoelastic model. The proposed constitutive model can capture the behavior of polyurea under compressive loading conditions at various strain rates. Four parameter Ogden model and Mooney Rivlin model are used to modeling the hyperelastic behavior of polyurea. The viscoelastic behavior is modeled using both a three-parameter standard linear solid (SLS) model and a K-BKZ model. Comparison of the modeling results with experiments shows that Odgen and SLS model can more accurately predict the behavior of polyurea. The material parameters of the model are found by curve fitting of the proposed model to the uniaxial compression test data. The proposed model can closely reproduce the stress-strain behavior of polyurea for strain rates up to 6500 /s.

Keywords: constitutive modelling, ogden model, polyurea, SLS model, uniaxial compression test

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16601 OmniDrive Model of a Holonomic Mobile Robot

Authors: Hussein Altartouri

Abstract:

In this paper the kinematic and kinetic models of an omnidirectional holonomic mobile robot is presented. The kinematic and kinetic models form the OmniDrive model. Therefore, a mathematical model for the robot equipped with three- omnidirectional wheels is derived. This model which takes into consideration the kinematics and kinetics of the robot, is developed to state space representation. Relative analysis of the velocities and displacements is used for the kinematics of the robot. Lagrange’s approach is considered in this study for deriving the equation of motion. The drive train and the mechanical assembly only of the Festo Robotino® is considered in this model. Mainly the model is developed for motion control. Furthermore, the model can be used for simulation purposes in different virtual environments not only Robotino® View. Further use of the model is in the mechatronics research fields with the aim of teaching and learning the advanced control theories.

Keywords: mobile robot, omni-direction wheel, mathematical model, holonomic mobile robot

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16600 A Constitutive Model for Time-Dependent Behavior of Clay

Authors: T. N. Mac, B. Shahbodaghkhan, N. Khalili

Abstract:

A new elastic-viscoplastic (EVP) constitutive model is proposed for the analysis of time-dependent behavior of clay. The proposed model is based on the bounding surface plasticity and the concept of viscoplastic consistency framework to establish continuous transition from plasticity to rate dependent viscoplasticity. Unlike the overstress based models, this model will meet the consistency condition in formulating the constitutive equation for EVP model. The procedure of deriving the constitutive relationship is also presented. Simulation results and comparisons with experimental data are then presented to demonstrate the performance of the model.

Keywords: bounding surface, consistency theory, constitutive model, viscosity

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16599 Mapping Protein Selectivity Landscapes

Authors: Niv Papo

Abstract:

Characterizing the binding selectivity landscape of interacting proteins is crucial both for elucidating the underlying mechanisms of their interaction and for developing selective inhibitors. However, current mapping methods are laborious and cannot provide a sufficiently comprehensive description of the landscape. Here, we introduce a distinct and efficient strategy for comprehensively mapping the binding landscape of proteins using a combination of experimental multi-target selective library screening and in silico next-generation sequencing analysis. We map the binding landscape of a non-selective trypsin inhibitor, the amyloid protein precursor inhibitor (APPI), to each of four human serine proteases (kallikrein-6, mesotrypsin, and anionic and cationic trypsins). We then use this map to dissect and improve the affinity and selectivity of APPI variants toward each of the four proteases. Our strategy can be used as a platform for the development of a new generation of target-selective probes and therapeutic agents based on selective protein–protein interactions.

Keywords: drug design, directed evolution, protein engineering, protease inhibition.

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16598 Lucilia Sericata Netrin-A: Secreted by Salivary Gland Larvae as a Potential to Neuroregeneration

Authors: Hamzeh Alipour, Masoumeh Bagheri, Tahereh Karamzadeh, Abbasali Raz, Kourosh Azizi

Abstract:

Netrin-A, a protein identified for conducting commissural axons, has a similar role in angiogenesis. In addition, studies have shown that one of the netrin-A receptors is expressed in the growing cells of small capillaries. It will be interesting to study this new group of molecules because their role in wound healing will become clearer in the future due to angiogenesis. The greenbottle blowfly Luciliasericata (L. sericata) larvae are increasingly used in maggot therapy of chronic wounds. This aim of this was the identification of moleculareatures of Netrin-A in L. sericata larvae. Larvae were reared under standard maggotarium conditions. The nucleic acid sequence of L. sericataNetrin-A (LSN-A) was then identified using Rapid Amplification of cDNA Ends (RACE) and Rapid Amplification of Genomic Ends (RAGE). Parts of the Netrin-A gene, including the middle, 3′-, and 5′-ends were identified, TA cloned in pTG19 plasmid, and transferred into DH5ɑ Escherichia coli. Each part was sequenced and assembled using SeqMan software. This gene structure was further subjected to in silico analysis. The DNA of LSN-A was identified to be 2407 bp, while its mRNA sequence was recognized as 2115 bp by Oligo0.7 software. It translated the Netrin-A protein with 704 amino acid residues. Its molecular weight is estimated to be 78.6 kDa. The 3-D structure ofNetrin-A drawn by SWISS-MODEL revealed its similarity to the Netrin-1 of humans with 66.8% identity. The LSN-A protein conduces to repair the myelin membrane in neuronal cells. Ultimately, it can be an effective candidate in neural regeneration and wound healing. Furthermore, our next attempt is to deplore recombinant proteins for use in medical sciences.

Keywords: maggot therapy, netrin-A, RACE, RAGE, lucilia sericata

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16597 A Crop Growth Subroutine for Watershed Resources Management (WRM) Model

Authors: Kingsley Nnaemeka Ogbu, Constantine Mbajiorgu

Abstract:

Vegetation has a marked effect on runoff and has become an important component in hydrologic model. The watershed Resources Management (WRM) model, a process-based, continuous, distributed parameter simulation model developed for hydrologic and soil erosion studies at the watershed scale lack a crop growth component. As such, this model assumes a constant parameter values for vegetation and hydraulic parameters throughout the duration of hydrologic simulation. Our approach is to develop a crop growth algorithm based on the original plant growth model used in the Environmental Policy Integrated Climate Model (EPIC) model. This paper describes the development of a single crop growth model which has the capability of simulating all crops using unique parameter values for each crop. Simulated crop growth processes will reflect the vegetative seasonality of the natural watershed system. An existing model was employed for evaluating vegetative resistance by hydraulic and vegetative parameters incorporated into the WRM model. The improved WRM model will have the ability to evaluate the seasonal variation of the vegetative roughness coefficient with depth of flow and further enhance the hydrologic model’s capability for accurate hydrologic studies

Keywords: crop yield, roughness coefficient, PAR, WRM model

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16596 Numerical Modeling of the Depth-Averaged Flow over a Hill

Authors: Anna Avramenko, Heikki Haario

Abstract:

This paper reports the development and application of a 2D depth-averaged model. The main goal of this contribution is to apply the depth averaged equations to a wind park model in which the treatment of the geometry, introduced on the mathematical model by the mass and momentum source terms. The depth-averaged model will be used in future to find the optimal position of wind turbines in the wind park. K-E and 2D LES turbulence models were consider in this article. 2D CFD simulations for one hill was done to check the depth-averaged model in practise.

Keywords: depth-averaged equations, numerical modeling, CFD, wind park model

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16595 UBCSAND Model Calibration for Generic Liquefaction Triggering Curves

Authors: Jui-Ching Chou

Abstract:

Numerical simulation is a popular method used to evaluate the effects of soil liquefaction on a structure or the effectiveness of a mitigation plan. Many constitutive models (UBCSAND model, PM4 model, SANISAND model, etc.) were presented to model the liquefaction phenomenon. In general, inputs of a constitutive model need to be calibrated against the soil cyclic resistance before being applied to the numerical simulation model. Then, simulation results can be compared with results from simplified liquefaction potential assessing methods. In this article, inputs of the UBCSAND model, a simple elastic-plastic stress-strain model, are calibrated against several popular generic liquefaction triggering curves of simplified liquefaction potential assessing methods via FLAC program. Calibrated inputs can provide engineers to perform a preliminary evaluation of an existing structure or a new design project.

Keywords: calibration, liquefaction, numerical simulation, UBCSAND Model

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16594 A Crop Growth Subroutine for Watershed Resources Management (WRM) Model 1: Description

Authors: Kingsley Nnaemeka Ogbu, Constantine Mbajiorgu

Abstract:

Vegetation has a marked effect on runoff and has become an important component in hydrologic model. The watershed Resources Management (WRM) model, a process-based, continuous, distributed parameter simulation model developed for hydrologic and soil erosion studies at the watershed scale lack a crop growth component. As such, this model assumes a constant parameter values for vegetation and hydraulic parameters throughout the duration of hydrologic simulation. Our approach is to develop a crop growth algorithm based on the original plant growth model used in the Environmental Policy Integrated Climate Model (EPIC) model. This paper describes the development of a single crop growth model which has the capability of simulating all crops using unique parameter values for each crop. Simulated crop growth processes will reflect the vegetative seasonality of the natural watershed system. An existing model was employed for evaluating vegetative resistance by hydraulic and vegetative parameters incorporated into the WRM model. The improved WRM model will have the ability to evaluate the seasonal variation of the vegetative roughness coefficient with depth of flow and further enhance the hydrologic model’s capability for accurate hydrologic studies.

Keywords: runoff, roughness coefficient, PAR, WRM model

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