• Journal of Integrative Natural Science
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• v.16 no.1
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• pp.39-45
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• 2023

P2X receptors are ATP-activated ion channels in the plasma membrane. P2X receptors have a role in a diverse range of disorders, making them a valuable therapeutic target. Hence, the present investigation employed homology modelling of the P2X receptor based on the crystal structure of 5SVJ, 6AH4, 5YVE and 5SVL. Twenty models, using both single- and multiple template-based methods, were developed, and the best model was chosen based on the validation result. We observed that a strategy based on multiple templates provided greater accuracy. Future studies involving binding site and docking analysis can make use of the produced structures.

• Computers and Concrete
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• v.10 no.3
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• pp.307-330
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• 2012

This work intends to contribute for the improvement of the procedure suggested by Brazilian Technical Code that takes into account the cracked concrete stiffness in the estimative of the displacement of reinforced concrete beams submitted to service loads. A damage constitutive model accounting for induced anisotropy, plastic deformations and bimodular elastic response is used in order to simulate the concrete behaviour, while an elastoplastic behaviour is admitted for the reinforcement. The constitutive models were implemented in a program for bars structures analysis with layered finite elements. Initially, the damage model is briefly presented as well as the parametric identification of the materials that have been used in the reinforced concrete beams. After that, beams with different geometries and reinforcement area are analyzed and a statistical method (ANOVA) is employed in order to identify the main variables in the problem. Soon after, the same procedure is used with another resistance of concrete, where the compression strength is changed. The numerical responses are compared with the ones obtained by Brazilian Technical Code and experimental tests in order to validate the use of the damage model. Finally, some remarks are discussed based on responses presented in this work.

• Nuclear Engineering and Technology
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• v.54 no.8
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• pp.3166-3175
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• 2022

The most numerical investigations of the thermal-hydraulic phenomena following the loss of the residual heat removal capability during the mid-loop operation of the pressurized water reactor were performed according to simplifications and are not sufficiently accurate. To perform more accurate and more reliable predictions of thermal-hydraulic accidents in a nuclear power plant using computational fluid dynamics codes, a more detailed methodology is needed. Modelling results identified that thermal stratification and natural convection are observed. Temperatures of lower monitoring points remain low, while temperatures of upper monitoring points increase over time. The water in the heated region, in the upper unheated region and the pipe region was well mixed due to natural convection, meanwhile, there is no natural convection in the lower unheated region. Water temperature in the pipe region increased after a certain time delay due to circulation of flow induced by natural convection in the heated and upper unheated regions. The modelling results correspond to the experimental data. The developed computational fluid dynamics methodology could be applied for modelling of two-component single/two-phase natural convection and thermal stratification phenomena during the mid-loop operation of the pressurized water reactor or other nuclear and non-nuclear installations at similar conditions.

• Proceedings of the Korean Institute of Navigation and Port Research Conference
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• 2003.05a
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• pp.171-178
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• 2003

When oil is spilled at sea, the oil boom is commonly used to tackle the movement and spreading of oil in an early stage of oil spill combat. But, the retaining capability of oil boom is affected by various factors, such as water velocity, viscosity, and density of oil, water depth, oil volume and the length of boom draft. In this study, computer modeling was peformed to investigate how these factors influence the oil retaining process. The Fluent, most popular one of many CFD(computational fluid dynamics) programs is chosen for modelling and modelling results were verified using the empirical data. It is expected that results of this study will be useful data for oil boom designer and oil spill response commander.

• Journal of Energy Engineering
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• v.20 no.4
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• pp.278-285
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• 2011

Computational modelling and simulation for the charge-discharge characteristics of Lithium-ion batteries have been carried out. The battery system consists of a simplified 2-dimensional single cell for the modelling, in which the thermal modelling on the charge-discharge characteristics was conducted in the temperature range from 288 K through 318 K by using FEMLAB as an engineering PDE solver. While material parameters adopted in the present modelling were dependent on the system temperature, their thermal modelling were applied on the simulations of the charge-discharge period and the rate of transferring charges systematically. The resulting simulation shows that the cycle of the charge-discharge shorten itself by reducing the system temperature, regardless of the charge-discharge rates. In addition, the mass-transport phenomena of Lithium ion have been discussed in connection with the charge-discharge characteristics in the battery.

• 한국전산유체공학회:학술대회논문집
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• 2008.08a
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• pp.46.1-46.1
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• 2008

• Advances in Computational Design
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• v.8 no.2
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• pp.179-190
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• 2023

In this paper, building information modelling (BIM) associated to the principle of significant items emerged at quantities and costs in the optimization of productivity related to the rehabilitation of the building where proposed and discussed. A quantitative and qualitative study related to the field of application based on some parameters such as pathology diagnosis, projects documents and bills of quantities were used for model development at the preliminary stage of this work. The study identified 14 quantities significant items specified to cost value based on the use of the 80/20 Pareto rule, through the integration of building information modelling (BIM) in the optimisation of labour productivity for rehabilitation of buildings. The results of this study reveal the reliability and the improvement of labour productivity using building information modelling process integrating quantities and cost significant items.

• Structural Engineering and Mechanics
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• v.62 no.5
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• pp.643-649
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• 2017

Masonry walls are amongst the oldest building systems. A large portion of the research on these structures focuses on the load-bearing walls. Numerical methods have been generally used in modelling load-bearing walls during recent years. In this context, macro and micro modelling techniques emerge as widely accepted techniques. Micro modelling is used to investigate the local behaviour of load-bearing walls in detail whereas macro modelling is used to investigate the general behaviour of masonry buildings. The main objective of this study is to investigate the elastic behaviour of the load- bearing walls in masonry buildings by using micro modelling technique. In order to do this the brick and mortar units of the masonry walls are modelled by the combination of plane truss elements and plane frame elements with no shear deformations. The model used in this study has fewer unknowns then the models encountered in the references. In this study the vertical frame elements have equivalent elasticity modulus and moment of inertia which are calculated by the developed software. Under in-plane static loads the elastic displacements of the masonry walls, which are encountered in literature, are calculated by the developed software, where brick units are modelled by plane frame elements, horizontal joints are modelled by vertical frame elements and vertical joints are modelled by horizontal plane truss elements. The calculated results are compatible with those given in the references.

• Advances in Computational Design
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• v.7 no.3
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• pp.173-188
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• 2022

In modern buildings, glass is considered a structurally unsafe material due to its brittleness and unpredictable failure behavior. The possible use of structural glass elements (i.e., floors, beams and columns) is generally prevented by its poor tensile strength and a frequent occurrence of brittle failures. In this study an innovative modelling based on an equivalent thickness concept of laminated glass beam reinforced with FRP (Fiber Reinforced Polymer) composite material and of glass plates punched is presented. In particular, the novel numerical modelling applied to an embedding Carbon FRP-rod in the interlayer of a laminated structural glass beam is considered in order to increase both its failure strength, together with its post-failure strength and ductility. The proposed equivalent modelling of different specimens enables us to carefully evaluate the effects of this reinforcement. Both the responses of the reinforced beam and un-reinforced one are evaluated, and the corresponding results are compared and discussed. A novel equivalent modelling for reinforced glass beams using FRP composites is presented for FEM analyses in modern material components and proved estimations of the expected performance are provided. Moreover, the new suggested numerical analysis is also applied to laminated glass plates with wide holes at both ends for the technological reasons necessary to connect a glass beam to a structure. Obtained results are compared with an integer specimen. Experimental considerations are reported.

• The Plant Pathology Journal
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• v.33 no.6
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• pp.529-542
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• 2017

Control of plant diseases is largely dependent on use of agrochemicals. However, there are widening gaps between our knowledge on plant diseases gained from genetic/mechanistic studies and rapid translation of the knowledge into target-oriented development of effective agrochemicals. Here we propose that the time is ripe for computer-aided drug discovery/design (CADD) in molecular plant pathology. CADD has played a pivotal role in development of medically important molecules over the last three decades. Now, explosive increase in information on genome sequences and three dimensional structures of biological molecules, in combination with advances in computational and informational technologies, opens up exciting possibilities for application of CADD in discovery and development of agrochemicals. In this review, we outline two categories of the drug discovery strategies: structure- and ligand-based CADD, and relevant computational approaches that are being employed in modern drug discovery. In order to help readers to dive into CADD, we explain concepts of homology modelling, molecular docking, virtual screening, and de novo ligand design in structure-based CADD, and pharmacophore modelling, ligand-based virtual screening, quantitative structure activity relationship modelling and de novo ligand design for ligand-based CADD. We also provide the important resources available to carry out CADD. Finally, we present a case study showing how CADD approach can be implemented in reality for identification of potent chemical compounds against the important plant pathogens, Pseudomonas syringae and Colletotrichum gloeosporioides.