Abstract: The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.
Abstract: Unwanted side effects because of spectral aliasing and spectral imaging during signal processing would be the major concern over the sampling rate alteration. Multirate-multistage implementation of digital filter could come about a large computational saving than single rate filter suitable for sample rate conversion. This implementation can further improve through high-level architectural transformation in circuit level. Reallocating registers and relocating flip-flops across logic gates through retiming certainly a prominent sequential transformation technology, that optimize hardware circuits to achieve faster clocking speed without affecting the functionality. In this paper, we proposed an efficient compensated cascade Integrator comb (CIC) decimation filter structure that analyze the consequence of filter order variation which has a retimed FIR filter being compensator while using the cutset retiming technique and achieved an improvement in the passband droop by 14% to 39%, in computation time by 38.04%, 25.78%, 12.21%, 6.69% and 4.44% and reduction in path delay by 62.27%, 72%, 86.63%, 91.56% and 94.42% of 3, 6, 8, 12 and 24 order filter respectively than the non-retimed CIC compensation filter.
Abstract: Perfectly suited for natural or man-made emergency and disaster management situations such as flood, earthquakes, tornadoes, or tsunami, multi-target search path planning for a team of rescue agents is known to be computationally hard, and most techniques developed so far come short to successfully estimate optimality gap. A novel mixed-integer linear programming (MIP) formulation is proposed to optimally solve the multi-target multi-agent discrete search and rescue (SAR) path planning problem. Aimed at maximizing cumulative probability of successful target detection, it captures anticipated feedback information associated with possible observation outcomes resulting from projected path execution, while modeling agent discrete actions over all possible moving directions. Problem modeling further takes advantage of network representation to encompass decision variables, expedite compact constraint specification, and lead to substantial problem-solving speed-up. The proposed MIP approach uses CPLEX optimization machinery, efficiently computing near-optimal solutions for practical size problems, while giving a robust upper bound obtained from Lagrangean integrality constraint relaxation. Should eventually a target be positively detected during plan execution, a new problem instance would simply be reformulated from the current state, and then solved over the next decision cycle. A computational experiment shows the feasibility and the value of the proposed approach.
Abstract: When a building is located in an urban area, it is
exposed to a wind of different characteristics then wind over an open
terrain. This is development of turbulent wake region behind an
upstream building. The interaction with upstream building can
produce significant changes in the response of the tall building. Here,
in this paper, an attempt has been made to study wind induced
interference effects on tall building. In order to study wind induced
interference effect (IF) on Tall Building, initially a tall building
(which is termed as Principal Building now on wards) with square
plan shape has been considered with different Height to Width Ratio
and total drag force is obtained considering different terrain
conditions as well as different incident wind direction. Then total
drag force on Principal Building is obtained by considering adjacent
building which is termed as Interfering Building now on wards with
different terrain conditions and incident wind angle. To execute
study, Computational Fluid Dynamics (CFD) Code namely Fluent
and Gambit have been used.
Abstract: Concentric bracing systems have been in practice for many years because of their effectiveness in reducing seismic response. Depending on concept, seismic design codes provide various response modification factors (R), which itself consists of different terms, for different types of lateral load bearing systems but configuration of these systems are often ignored in the proposed values. This study aims at considering the effect of different x-bracing diagonal configuration on values of ductility dependent term in R computation. 51 models were created and nonlinear push over analysis has been performed. The main variables of this study were the suitable location of X–bracing diagonal configurations, which establishes better nonlinear behavior in concentric braced steel frames. Results show that some x-bracing diagonal configurations improve the seismic performance of CBF significantly and explicit consideration of lateral load bearing systems seems necessary.
Abstract: The typical insects employ a flapping-wing mode of flight. The numerical simulations on free flight of a model fruit fly (Re=143) including hovering and are presented in this paper. Unsteady aerodynamics around a flapping insect is studied by solving the three-dimensional Newtonian dynamics of the flyer coupled with Navier-Stokes equations. A hybrid-grid scheme (Generalized Finite Difference Method) that combines great geometry flexibility and accuracy of moving boundary definition is employed for obtaining flow dynamics. The results show good points of agreement and consistency with the outcomes and analyses of other researchers, which validate the computational model and demonstrate the feasibility of this computational approach on analyzing fluid phenomena in insect flight. The present modeling approach also offers a promising route of investigation that could complement as well as overcome some of the limitations of physical experiments in the study of free flight aerodynamics of insects. The results are potentially useful for the design of biomimetic flapping-wing flyers.
Abstract: Hydrological modelling plays a crucial role in the planning and management of water resources, most especially in water stressed regions where the need to effectively manage the available water resources is of critical importance. However, due to the complex, nonlinear and dynamic behaviour of hydro-climatic interactions, achieving reliable modelling of water resource systems and accurate projection of hydrological parameters are extremely challenging. Although a significant number of modelling techniques (process-based and data-driven) have been developed and adopted in that regard, the field of hydrological modelling is still considered as one that has sluggishly progressed over the past decades. This is majorly as a result of the identification of some degree of uncertainty in the methodologies and results of techniques adopted. In recent times, evolutionary computation (EC) techniques have been developed and introduced in response to the search for efficient and reliable means of providing accurate solutions to hydrological related problems. This paper presents a comprehensive review of the underlying principles, methodological needs and applications of a promising evolutionary computation modelling technique – genetic programming (GP). It examines the specific characteristics of the technique which makes it suitable to solving hydrological modelling problems. It discusses the opportunities inherent in the application of GP in water related-studies such as rainfall estimation, rainfall-runoff modelling, streamflow forecasting, sediment transport modelling, water quality modelling and groundwater modelling among others. Furthermore, the means by which such opportunities could be harnessed in the near future are discussed. In all, a case for total embracement of GP and its variants in hydrological modelling studies is made so as to put in place strategies that would translate into achieving meaningful progress as it relates to modelling of water resource systems, and also positively influence decision-making by relevant stakeholders.
Abstract: Diesel vehicle should be equipped with emission after-treatment devices as NOx reduction catalyst and particulate filtersin order to meet more stringer diesel emission standard. Urea-SCR is being developed as the most efficient method of reducing NOx emissions in the after-treatment devices of diesel engines, and recent studies have begun to mount the Urea-SCR device for diesel passenger cars and light duty vehicles. In the present study, the effects of the mixer on the efficiency of urea-SCR System (i.e., NH3uni- formityindex (NH3 UI) is investigated by predicting the transport phenomena in the urea-SCR system. The three dimensional Eulerian-Lagrangian CFD simulationfor internal flow and spray characteristics in front of SCR is carried out by using STAR-CCM+ 7.06 code. In addition, the paper proposes a method to minimize the wall-wetting around the urea injector in order to prevent injector blocks caused by solid urea loading.
Abstract: Shifted polynomial basis (SPB) is a variation of
polynomial basis representation. SPB has potential for efficient
bit level and digi -level implementations of multiplication over
binary extension fields with subquadratic space complexity. For
efficient implementation of pairing computation with large finite
fields, this paper presents a new SPB multiplication algorithm based
on Karatsuba schemes, and used that to derive a novel scalable
multiplier architecture. Analytical results show that the proposed
multiplier provides a trade-off between space and time complexities.
Our proposed multiplier is modular, regular, and suitable for very
large scale integration (VLSI) implementations. It involves less
area complexity compared to the multipliers based on traditional
decomposition methods. It is therefore, more suitable for efficient
hardware implementation of pairing based cryptography and elliptic
curve cryptography (ECC) in constraint driven applications.
Abstract: In this study, the enhancement of the heat release performance of an extruded-type heat sink to prepare the large-capacity solar inverter thru the flow holes in the base plate near the heat sources was investigated. Optimal location and number of the holes in the baseplate were determined by using a commercial computation program. The heat release performance of the shape-modified heat sink was measured experimentally and compared with that of the simulation. The heat sink with 12 flow holes in the 18-mm-thick base plate has a 8.1% wider heat transfer area, a 2.5% more mass flow of air, and a 2.7% higher heat release rate than those of the original heat sink. Also, the surface temperature of the base plate was lowered 1.5oC by the holes.
Abstract: River flow over micro hydro power (MHP) turbines of multiple arrays arrangement is simulated with computational fluid dynamics (CFD) software to obtain the flow characteristics. In this paper, CFD software is used to simulate the water flow over MHP turbines as they are placed in a river. Multiple arrays arrangement of MHP turbines lead to generate large amount of power. In this study, a river model is created and simulated in CFD software to obtain the water flow characteristic. The process then continued by simulating different types of arrays arrangement in the river model. A MHP turbine model consists of a turbine outer body and static propeller blade in it. Five types of arrangements are used which are parallel, series, triangular, square and rhombus with different spacing sizes. The velocity profiles on each MHP turbines are identified at the mouth of each turbine bodies. This study is required to obtain the arrangement with increasing spacing sizes that can produce highest power density through the water flow variation.
Abstract: Building code-related literature provides
recommendations on normalizing approaches to the calculation of
the dynamic properties of structures. Most building codes make a
distinction among types of structural systems, construction material,
and configuration through a numerical coefficient in the
expression for the fundamental period. The period is then used in
normalized response spectra to compute base shear. The typical
parameter used in simplified code formulas for the fundamental
period is overall building height raised to a power determined from
analytical and experimental results. However, reinforced concrete
buildings which constitute the majority of built space in less
developed countries pose additional challenges to the ones built with
homogeneous material such as steel, or with concrete under stricter
quality control. In the present paper, the particularities of reinforced
concrete buildings are explored and related to current methods of
equivalent static analysis. A comparative study is presented between
the Uniform Building Code, commonly used for buildings within
and outside the USA, and data from the Middle East used to model
151 reinforced concrete buildings of varying number of bays, number
of floors, overall building height, and individual story height. The
fundamental period was calculated using eigenvalue matrix
computation. The results were also used in a separate regression
analysis where the computed period serves as dependent variable,
while five building properties serve as independent variables. The
statistical analysis shed light on important parameters that simplified
code formulas need to account for including individual story height,
overall building height, floor plan, number of bays, and concrete
properties. Such inclusions are important for reinforced concrete
buildings of special conditions due to the level of concrete damage,
aging, or materials quality control during construction.
Overall results of the present analysis show that simplified code
formulas for fundamental period and base shear may be applied but
they require revisions to account for multiple parameters. The
conclusion above is confirmed by the analytical model where
fundamental periods were computed using numerical techniques and
eigenvalue solutions. This recommendation is particularly relevant
to code upgrades in less developed countries where it is customary to
adopt, and mildly adapt international codes.
We also note the necessity of further research using empirical data
from buildings in Lebanon that were subjected to severe damage due
to impulse loading or accelerated aging. However, we excluded this
study from the present paper and left it for future research as it has its
own peculiarities and requires a different type of analysis.
Abstract: Genome rearrangement is an important area in computational biology and bioinformatics. The basic problem in genome rearrangements is to compute the edit distance, i.e., the minimum number of operations needed to transform one genome into another. Unfortunately, unsigned genome rearrangement problem is NP-hard. In this study an improved ant colony optimization algorithm to approximate the edit distance is proposed. The main idea is to convert the unsigned permutation to signed permutation and evaluate the ants by using Kaplan algorithm. Two new operations are added to the standard ant colony algorithm: Replacing the worst ants by re-sampling the ants from a new probability distribution and applying the crossover operations on the best ants. The proposed algorithm is tested and compared with the improved breakpoint reversal sort algorithm by using three datasets. The results indicate that the proposed algorithm achieves better accuracy ratio than the previous methods.
Abstract: This paper discuss a coupling strategy of two different
software packages to provide fluid structure interaction (FSI) analysis.
The basic idea is to combine the advantages of the two codes
to create a powerful FSI solver for two and three dimensional
analysis. The fluid part is computed by a program called PETSc-FEM
a software developed at Centro de Investigaci´on de M´etodos
Computacionales –CIMEC. The structural part of the coupled process
is computed by the research code elementary Parallel Solver –
(ELPASO) of the Technische Universit¨at Braunschweig, Institut f¨ur
Konstruktionstechnik (IK).
Abstract: In this paper we study mathematically the eigenvalue
problem for stochastic elliptic partial differential equation of Wick
type. Using the Wick-product and the Wiener-Itô chaos expansion,
the stochastic eigenvalue problem is reformulated as a system of an
eigenvalue problem for a deterministic partial differential equation
and elliptic partial differential equations by using the Fredholm
alternative. To reduce the computational complexity of this system,
we shall use a decomposition method using the Wiener-Itô chaos
expansion. Once the approximation of the solution is performed using
the finite element method for example, the statistics of the numerical
solution can be easily evaluated.
Abstract: The miniaturization of gas turbines promises many advantages. Miniature gas turbines can be used for local power generation or the propulsion of small aircraft, such as UAV and MAV. However, experience shows that the miniaturization of conventional gas turbines, which are optimized at their current large size, leads to a substantial loss of efficiency and performance at smaller scales. This may be due to a number of factors, such as the Reynolds-number effect, the increased heat transfer, and manufacturing tolerances. In the present work, we focus on computational investigations of the Reynolds number effect and the wall heat transfer on the performance of axial compressor during its size change. The NASA stage 35 compressor is selected as the configuration in this study and computational fluid dynamics (CFD) is used to carry out the miniaturization process and simulations. We perform parameter studies on the effect of Reynolds number and wall thermal conditions. Our results indicate a decrease of efficiency, if the compressor is miniaturized based on its original geometry due to the increase of viscous effects. The increased heat transfer through wall has only a small effect and will actually benefit compressor performance based on our study.
Abstract: This paper describes a cycle accurate simulation results of weight values learned by an auto-encoder behavior model in terms of pre-route simulation. Given the results we visualized the first layer representations with natural images. Many common deep learning threads have focused on learning high-level abstraction of unlabeled raw data by unsupervised feature learning. However, in the process of handling such a huge amount of data, the learning method’s computation complexity and time limited advanced research. These limitations came from the fact these algorithms were computed by using only single core CPUs. For this reason, parallel-based hardware, FPGAs, was seen as a possible solution to overcome these limitations. We adopted and simulated the ready-made auto-encoder to design a behavior model in VerilogHDL before designing hardware. With the auto-encoder behavior model pre-route simulation, we obtained the cycle accurate results of the parameter of each hidden layer by using MODELSIM. The cycle accurate results are very important factor in designing a parallel-based digital hardware. Finally this paper shows an appropriate operation of behavior model based pre-route simulation. Moreover, we visualized learning latent representations of the first hidden layer with Kyoto natural image dataset.
Abstract: A mathematical model study was carried out to investigate gasification of biomass fuels using high temperature air and steam as a gasifying agent using high-temperature air up to 1000°C. In this study, a 2D computational fluid dynamics model was developed to study the gasification process in an updraft gasifier, considering drying, pyrolysis, combustion, and gasification reactions. The gas and solid phases were resolved using a Euler−Euler multiphase approach, with exchange terms for the momentum, mass, and energy. The standard k−ε turbulence model was used in the gas phase, and the particle phase was modeled using the kinetic theory of granular flow. The results show that the present model giving a promise way in its capability and sensitivity for the parameter affects that influence the gasification process.
Abstract: Complex sensitivity analysis of stresses in a concrete slab of the real type of rigid pavement made from recycled materials is performed. The computational model of the pavement is designed as a spatial (3D) model, is based on a nonlinear variant of the finite element method that respects the structural nonlinearity, enables to model different arrangements of joints, and the entire model can be loaded by the thermal load. Interaction of adjacent slabs in joints and contact of the slab and the subsequent layer are modeled with the help of special contact elements. Four concrete slabs separated by transverse and longitudinal joints and the additional structural layers and soil to the depth of about 3m are modeled. The thickness of individual layers, physical and mechanical properties of materials, characteristics of joints, and the temperature of the upper and lower surface of slabs are supposed to be random variables. The modern simulation technique Updated Latin Hypercube Sampling with 20 simulations is used. For sensitivity analysis the sensitivity coefficient based on the Spearman rank correlation coefficient is utilized. As a result, the estimates of influence of random variability of individual input variables on the random variability of principal stresses s1 and s3 in 53 points on the upper and lower surface of the concrete slabs are obtained.
Abstract: A numerical study based on the Lattice Boltzmann Method (LBM) is proposed to solve one, two and three dimensional heat and mass transfer for isothermal carbonization of thick wood particles. To check the validity of the proposed model, computational results have been compared with the published data and a good agreement is obtained. Then, the model is used to study the effect of reactor temperature and thermal boundary conditions, on the evolution of the local temperature and the mass distributions of the wood particle during carbonization