Search results for: ideal gas molecular movement

Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

Abstract:

Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular / nanoscale models is demonstrated.

Keywords: Cement composite, Mechanical Properties, Molecular Dynamics, Plasticizer additives.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2525

Authors: Aleksander V. Zakharov, Marat R. Bogdanov, Ramil F. Malikov, Irina N. Dumchikova

Abstract:

Classification of persecution movement laws is proposed. Modes of persecution in number of specific cases were researched. Modes of movement control using GLONASS/GPS are discussed

Keywords: Controlled Dynamic Motion, Unmanned Aerial Vehicles, GPS.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1556

Authors: Yoshikazu Onuki, Itsuo Kumazawa

Abstract:

Fundamental motivation of this paper is how gaze estimation can be utilized effectively regarding an application to games. In games, precise estimation is not always important in aiming targets but an ability to move a cursor to an aiming target accurately is also significant. Incidentally, from a game producing point of view, a separate expression of a head movement and gaze movement sometimes becomes advantageous to expressing sense of presence. A case that panning a background image associated with a head movement and moving a cursor according to gaze movement can be a representative example. On the other hand, widely used technique of POG estimation is based on a relative position between a center of corneal reflection of infrared light sources and a center of pupil. However, a calculation of a center of pupil requires relatively complicated image processing, and therefore, a calculation delay is a concern, since to minimize a delay of inputting data is one of the most significant requirements in games. In this paper, a method to estimate a head movement by only using corneal reflections of two infrared light sources in different locations is proposed. Furthermore, a method to control a cursor using gaze movement as well as a head movement is proposed. By using game-like-applications, proposed methods are evaluated and, as a result, a similar performance to conventional methods is confirmed and an aiming control with lower computation power and stressless intuitive operation is obtained.

Keywords: Point-of-gaze, gaze estimation, head movement, corneal reflections, two infrared light sources, game.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1023

Authors: Kavikumar, Azme Khamis, Young Bae Jun,

Abstract:

The purpose of the present paper is to study the concept of fuzzy bi-ideals in ternary semirings. We give some characterizations of fuzzy bi-ideals. Characterizations of regular ternary semirings are provided.

Keywords: Fuzzy ternary subsemiring, fuzzy quasi-ideal, fuzzy bi-ideal, regular ternary semiring

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1531

Authors: Homa Torabizadeh

Abstract:

This study proposes a basic molecular formula for all proteins. A total of 10,739 proteins belonging to 9 different protein groups classified on the basis of their functions were selected randomly. They included enzymes, storage proteins, hormones, signalling proteins, structural proteins, transport proteins, immunoglobulins or antibodies, motor proteins and receptor proteins. After obtaining the protein molecular formula using the ProtParam tool, the H/C, N/C, O/C, and S/C ratios were determined for each randomly selected sample. In this case, H, N, O, and S coefficients were specified per carbon atom. Surprisingly, the results demonstrated that H, N, O, and S coefficients for all 10,739 proteins are similar and highly correlated. This study demonstrates that despite differences in the structure and function, all known proteins have a similar basic molecular formula CnH1.58 ± 0.015nN0.28 ± 0.005nO0.30 ± 0.007nS0.01 ± 0.002n. The total correlation between all coefficients was found to be 0.9999.

Keywords: Protein molecular formula, Basic unit formula, Protparam tool.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 8015

Authors: Abdulhamit Donder, Erhan Ilhan Konukseven

Abstract:

Grinding operation is performed in order to obtain desired surfaces precisely in machining process. The needed relative motion between the cutting tool and the workpiece is generally created either by the movement of the cutting tool or by the movement of the workpiece or by the movement of both of them as in our case. For all these cases, the coherence level between the movements and the interaction forces is a key influential parameter for efficient grinding. Therefore, in this work, spectral coherence analysis has been performed to investigate the coherence level between grinding interaction forces and the movement of the workpiece on our robotic-grinding experimental setup in METU Mechatronics Laboratory.

Keywords: Coherence analysis, correlation, FFT, grinding, Hanning window, machining, Piezo actuator, reverse arrangements test, spectral analysis.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1049

Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1590

Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1240

Authors: Qianqian Li, Shaoquan Sun

Abstract:

The aim of this paper is to introduce the notion of intuitionistic fuzzy implicative ideals with thresholds (λ, μ) of BCI-algebras and to investigate its properties and characterizations.

Keywords: BCI-algebra, intuitionistic fuzzy set, intuitionistic fuzzy ideal with thresholds (λ, μ), intuitionistic fuzzy implicative ideal with thresholds (λ, μ).

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 3241

Authors: Hyun-Gwang Cho, Wan-Seok Yang, Su-Jin Kim, Jeong-Seok Oh, Chun-Hong Park

Abstract:

Machine tools are improved capacity remarkably during the 20th century. Improving the precision of machine tools are related with precision of products and accurate processing is always associated with the subject of interest. There are a lot of the elements that determine the precision of the machine, as guides, motors, structure, control, etc. In this paper we focused on the phenomenon that vertical movement system has worse precision than horizontal movement system even they were made up with same components. The vertical movement system needs to be studied differently from the horizontal movement system to develop its precision. The vertical movement system has load on its transfer direction and it makes the movement system weak in precision than the horizontal one. Some machines have mechanical counter balance, hydraulic or pneumatic counter balance to compensate the weight of the machine head. And there is several type of compensating the weight. It can push the machine head and also can use chain or wire lope to transfer the compensating force from counter balance to machine head. According to the type of compensating, there could be error from friction, pressure error of hydraulic or pressure control error. Also according to what to use for transferring the compensating force, transfer error of compensating force could be occur.

Keywords: Chain chordal action, counter balance, setup error, vertical positioning system.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2056

Authors: Daniela I. Borissova, Ivan C. Mustakerov

Abstract:

The paper describes an approach for defining of k-best night vision devices based on multi-criteria mixed-integer optimization modeling. The parameters of night vision devices are considered as criteria that have to be optimized. Using different user preferences for the relative importance between parameters different choice of k-best devices can be defined. An ideal device with all of its parameters at their optimum is used to determine how far the particular device from the ideal one is. A procedure for evaluation of deviation between ideal solution and k-best solutions is presented. The applicability of the proposed approach is numerically illustrated using real night vision devices data. The proposed approach contributes to quality of decisions about choice of night vision devices by making the decision making process more certain, rational and efficient. 

Keywords: K-best devices, mixed-integer model, multi-criteria problem, night vision devices.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1756

Authors: Dana Kristalova, Jan Mazal

Abstract:

This article deals with geographical conditions in terrain and their effect on the movement of vehicles, their effect on speed and safety of movement of people and vehicles. Finding of the optimal routes outside the communication is studied in the Army environment, but it occur in civilian as well, primarily in crisis situation, or by the provision of assistance when natural disasters such as floods, fires, storms etc., have happened. These movements require the optimization of routes when effects of geographical factors should be included. The most important factor is the surface of a terrain. It is based on several geographical factors as are slopes, soil conditions, micro-relief, a type of surface and meteorological conditions. Their mutual impact has been given by coefficient of deceleration. This coefficient can be used for the commander`s decision. New approaches and methods of terrain testing, mathematical computing, mathematical statistics or cartometric investigation are necessary parts of this evaluation.

Keywords: Movement in a terrain, geographical factors, surface of a field, mathematical evaluation, optimization and searching paths.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1835

Authors: Irani, Mohammad, Bozorgmehry Boozarjomehry, Ramin, Pishvaie Mahmoud Reza, Ahmad Tavasoli

Abstract:

Considering non-ideal behavior of fluids and its effects on hydrodynamic and mass transfer in multiphase flow is very essential. Simulations were performed that takes into account the effects of mass transfer and mixture non-ideality on hydrodynamics reported by Irani et al. In this paper, by assuming the density of phases to be constant and Raullt-s law instead of using EOS and fugacity coefficient definition, respectively for both the liquid and gas phases, the importance of non-ideality effects on mass transfer and hydrodynamic behavior was studied. The results for a system of octane/propane (T=323 K, P =445 kpa) also indicated that the assumption of constant density in simulation had major role to diverse from experimental data. Furthermore, comparison between obtained results and the previous report indicated significant differences between experimental data and simulation results with more ideal assumptions.

Keywords: Multiphase flow, VOF, mass transfer, Raoult's law, non-ideal thermodynamic, CFD.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1912

Authors: Teerayut Chomchuen, Aiyared Iampan

Abstract:

The notion of Γ-semirings was introduced by Murali Krishna Rao as a generalization of the notion of Γ-rings as well as of semirings. We have known that the notion of Γ-semirings is a generalization of the notion of semirings. In this paper, extending Kaushik, Moin and Khan’s work, we generalize the notion of generalized bi-Γ-ideals of Γ-semirings and investigate some related properties of generalized bi-Γ-ideals.

Keywords: Γ-semiring, bi-Γ-ideal, generalized bi-Γ-ideal.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2256

Authors: Wang Lin, Li Zhiqiang

Abstract:

The purpose of this paper is to analyze the cooperative learning behavior pattern based on the data of students' movement. The study firstly reviewed the cooperative learning theory and its research status, and briefly introduced the k-means clustering algorithm. Then, it used clustering algorithm and mathematical statistics theory to analyze the activity rhythm of individual student and groups in different functional areas, according to the movement data provided by 10 first-year graduate students. It also focused on the analysis of students' behavior in the learning area and explored the law of cooperative learning behavior. The research result showed that the cooperative learning behavior analysis method based on movement data proposed in this paper is feasible. From the results of data analysis, the characteristics of behavior of students and their cooperative learning behavior patterns could be found.

Keywords: Behavior pattern, cooperative learning, data analyze, K-means clustering algorithm.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 770

Authors: H. Naghawi, M. Abu Shattal, W. Idewu

Abstract:

Side friction factors can be defined as all activities taking place at the side of the road and within the traffic stream, which would negatively affect the traffic stream performance. If the effect of these factors is adequately addressed and managed, traffic stream performance and capacity could be improved. The main objective of this paper is to identify and assess the impact of different side friction factors on traffic stream performance of a hypothesized urban arterial road. Hypothetical data were assumed mainly because there is no road operating under ideal conditions, with zero side friction, in the developing countries. This is important for the creation of the base model which is important for comparison purposes. For this purpose, three essential steps were employed. Step one, a hypothetical base model was developed under ideal traffic and geometric conditions. Step two, 18 hypothetical alternative scenarios were developed including side friction factors such as on-road parking, pedestrian movement, and the presence of trucks in the traffic stream. These scenarios were evaluated for one, two, and three lane configurations and under different traffic volumes ranging from low to high. Step three, the impact of side friction, of each scenario, on speed-flow models was evaluated using AIMSUN microscopic traffic simulation software. Generally, it was found that, a noticeable negative shift in the speed flow curves from the base conditions was observed for all scenarios. This indicates negative impact of the side friction factors on free flow speed and traffic stream average speed as well as on capacity.

Keywords: AIMSUN, parked vehicles, pedestrians, side friction, traffic performance, trucks.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 820

Authors: Robert Grzeszczak, Magdalena Gniadzik

Abstract:

The article deals with one of the most significant issues concerning the functioning of the internal market of the European Union – the free movement of workers and free movement of persons. The purpose is to identify the political and legal effects of the “renationalisation process” on the EU and its Member States. The concept of renationalisation is expressed through Member States’ aim to verify the relationship with the EU. The tendency is more visible in the public opinion of several MS’s of the ‘EU core’ and may be confirmed by the changes applied by the regulatory body. The thesis for the article is the return of renationalisation tendencies in the area of the Single Market, which is supported by, among others, an open criticism of the foundations of EU integration or considerations on withdrawal from the EU by some MS. This analysis will focus primarily on the effects that renationalisation may have on the free movement of persons. The free movement of persons is one of the key issues for the development of the European integration. It is still subject to theoretical reflections, new doubts and practical issues. The latest developments in politics, law and jurisprudence demonstrate the need to reflect on the attempts to redefine certain principles regarding migrant EU workers and their protection against nationality-based discrimination.

Keywords: European law, European Union, common market, free movement of workers, posting of workers, case law.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1033

Authors: Qianqian Li, Shaoquan Sun

Abstract:

The aim of this paper is to introduce the notion of intuitionistic fuzzy positive implicative ideals with thresholds (λ, μ) of BCI-algebras and to investigate its properties and characterizations.

Keywords: BCI-algebra, intuitionistic fuzzy set, intuitionistic fuzzy ideal with thresholds (λ, μ), intuitionistic fuzzy positive implicative ideal with thresholds (λ, μ).

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2075

Authors: Qiang Yang, Ping-An Du

Abstract:

Group decision making with multiple attribute has attracted intensive concern in the decision analysis area. This paper assumes that the contributions of all the decision makers (DMs) are not equal to the decision process based on different knowledge and experience in group setting. The aim of this paper is to develop a novel approach to determine weights of DMs in the group decision making problems. In this paper, the weights of DMs are determined in the group decision environment via angle cosine and projection method. First of all, the average decision of all individual decisions is defined as the ideal decision. After that, we define the weight of each decision maker (DM) by aggregating the angle cosine and projection between individual decision and ideal decision with associated direction indicator μ. By using the weights of DMs, all individual decisions are aggregated into a collective decision. Further, the preference order of alternatives is ranked in accordance with the overall row value of collective decision. Finally, an example in a chemical company is provided to illustrate the developed approach.

Keywords: Angel cosine, ideal decision, projection method, weights of decision makers.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1809

Authors: M. R. Naghavi, M. Maleki, S. F. Tabatabaei

Abstract:

In order to study floristic and molecular classification of common wild wheat (Triticum boeoticum Boiss.), an analysis was conducted on populations of the Triticum boeoticum collected from different regions of Iran. Considering all floristic compositions of habitats, six floristic groups (syntaxa) within the populations were identified. A high level of variation of T. boeoticum also detected using SSR markers. Our results showed that molecular method confirmed the grouping of floristic method. In other word, the results from our study indicate that floristic classification are still useful, efficient, and economic tools for characterizing the amount and distribution of genetic variation in natural populations of T. boeoticum. Nevertheless, molecular markers appear as useful and complementary techniques for identification and for evaluation of genetic diversity in studied populations.

Keywords: T. boeoticum, diversity, floristic, SSRs.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1313

Authors: Hy Dang, Bo Mei

Abstract:

The development of machine learning methods and techniques has opened doors for investigation in many areas such as medicines, economics, finance, etc. One active research area involving machine learning is stock market prediction. This research paper tries to consider multiple techniques and methods for stock movement prediction using historical price or price factors. The paper explores the effectiveness of some deep learning frameworks for forecasting stock. Moreover, an architecture (TimeStock) is proposed which takes the representation of time into account apart from the price information itself. Our model achieves a promising result that shows a potential approach for the stock movement prediction problem.

Keywords: Classification, machine learning, time representation, stock prediction.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1079

Authors: V. K. Banga, Y. Singh, R. Kumar

Abstract:

In this paper, we have proposed a low cost optimized solution for the movement of a three-arm manipulator using Genetic Algorithm (GA) and Analytical Hierarchy Process (AHP). A scheme is given for optimizing the movement of robotic arm with the help of Genetic Algorithm so that the minimum energy consumption criteria can be achieved. As compared to Direct Kinematics, Inverse Kinematics evolved two solutions out of which the best-fit solution is selected with the help of Genetic Algorithm and is kept in search space for future use. The Inverse Kinematics, Fitness Value evaluation and Binary Encoding like tasks are simulated and tested. Although, three factors viz. Movement, Friction and Least Settling Time (or Min. Vibration) are used for finding the Fitness Function / Fitness Values, however some more factors can also be considered.

Keywords: Inverse Kinematics, Genetic Algorithm (GA), Analytical Hierarchy Process (AHP), Fitness Value, Fitness Function.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2924

Authors: Vinita V. Sondur, Vilas B. Sondur, Narasimha H. Ayachit

Abstract:

It is observed that the Weighted least-square (WLS) technique, including the modifications, results in equiripple error curve. The resultant error as a percent of the ideal value is highly non-uniformly distributed over the range of frequencies for which the differentiator is designed. The present paper proposes a modification to the technique so that the optimization procedure results in lower maximum relative error compared to the ideal values. Simulation results for first order as well as higher order differentiators are given to illustrate the excellent performance of the proposed method.

Keywords: Differentiator, equiripple, error distribution, relative error.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1191

Authors: S. Pesina, T. Solonchak

Abstract:

Phenomenological analysis is not based on natural language, but ideal language which is able to be a carrier of ideal meanings – eidos representing typical structures or essences. For this purpose, it’s necessary to release from the spatio-temporal definiteness of a subject and then state its noetic essence (eidos) by means of free fantasy generation. Herewith, as if a totally new objectness is created - the universal, confirming the thesis that thinking process takes place in generalizations passing by numerous means through the specific to the general and from the general through the specific to the singular.

Keywords: Lexical eidos, phenomenology, noema, polysemantic word, semantic core.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1981

Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

Abstract:

Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: Biological molecular networks, essential genes, graph theory, network subgraphs.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 437

Authors: Yasuhisa Tamura, Koji Yamaoka, Masataka Uehara, Takeshi Shima

Abstract:

This paper proposes a three-dimensional motion capture and feedback system of flying disc throwing action learners with use of Kinect device. Rather than conventional 3-D motion capture system, Kinect has advantages of cost merit, easy system development and operation. A novice learner of flying disc is trained to keep arm movement in steady height, to twist the waist, and to stretch the elbow according to the waist angle. The proposing system captures learners- body movement, checks their skeleton positions in pre-motion / motion / post-motion in several ways, and displays feedback messages to refine their actions.

Keywords: Flying disc, throwing movement, Kinect, capture, feedback

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2119

Authors: Dhananjay C. Joshi, Jung-Hsin Lin

Abstract:

Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1757

Authors: I-Ling Chang, Jer-An Chen

Abstract:

The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: Energy minimization, fracture, graphene, molecular mechanics.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1829

Authors: R. Sutjiati, Rubianto, I. B. Narmada, I. K. Sudiana, R. P. Rahayu

Abstract:

The prevalence of post-treatment relapse in orthodontics in the community is high enough; therefore, relapses in orthodontic treatment must be prevented well. The aim of this study is to experimentally test the inhibition of relapse of orthodontics tooth movement in NaF of expression TGF-β1, Runx2, alkaline phosphatase (ALP) and microscopic of woven bone. The research method used was experimental laboratory research involving 30 rats, which were divided into three groups. Group A: rats were not given orthodontic tooth movement and without NaF. Group B: rats were given orthodontic tooth movement and without 11.5 ppm by topical application. Group C: rats were given orthodontic tooth movement and 11.75 ppm by topical application. Orthodontic tooth movement was conducted by applying ligature wires of 0.02 mm in diameter on the molar-1 (M-1) of left permanent maxilla and left insisivus of maxilla. Immunohistochemical examination was conducted to calculate the number of osteoblast to determine TGF β1, Runx2, ALP and haematoxylin to determine woven bone on day 7 and day 14. Results: It was shown that administrations of Natrium Fluoride topical application proved effective to increase the expression of TGF-β1, Runx2, ALP and to increase woven bone in the tension area greater than administration without natrium fluoride topical application (p < 0.05), except the expression of ALP on day 7 and day 14 which was significant. The results of the study show that NaF significantly increases the expressions of TGF-β1, Runx2, ALP and woven bone. The expression of the variables enhanced on day 7 compared on that on day 14, except ALP. Thus, it can be said that the acceleration of woven bone occurs on day 7.

Keywords: TGF-β1, Runx2, ALP, woven bone, natrium fluoride.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1206

Authors: Priya Sepaha

Abstract:

Social media has loomed as the most effective tool in recent times to flag the causes, contents, opinions and direction of any social movement and has demonstrated that it will have a far-reaching effect on government as well. This study focuses on India which has emerged as the fastest growing community on social media. Social movement activists, in particular, have extensively utilized the power of digital social media to streamline the effectiveness of social protest on a particular issue through extensive successful mass mobilizations. This research analyses the role and impact of social media as a power to catalyze the social movements in India and further seeks to describe how certain social movements are resisted, subverted, co-opted and/or deployed by social media. The impact assessment study has been made with the help of cases, policies and some social movement which India has witnessed the assertion of numerous social issues perturbing the public which eventually paved the way for remarkable judicial decisions. The paper concludes with the observations that despite its pros and cons, the impacts of social media on the functioning of the Indian Government have demonstrated that it has already become an indispensable tool in the hands of social media-suave Indians who are committed to bring about a desired change.

Keywords: Impact, Indian government, misuse, social media, social movement.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 931