Critical Assessment of Scoring Schemes for Protein-Protein Docking Predictions

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.

Investigation of Tool Temperature and Surface Quality in Hot Machining of Hard-to-Cut Materials

Production of hard-to-cut materials with uncoated carbide cutting tools in turning, not only cause tool life reduction but also, impairs the product surface roughness. In this paper, influence of hot machining method were studied and presented in two cases. Case1-Workpiece surface roughness quality with constant cutting parameter and 300 ºC initial workpiece surface temperature. Case 2- Tool temperature variation when cutting with two speeds 78.5 (m/min) and 51 (m/min). The workpiece material and tool used in this study were AISI 1060 steel (45HRC) and uncoated carbide TNNM 120408-SP10(SANDVIK Coromant) respectively. A gas flam heating source was used to preheating of the workpiece surface up to 300 ºC, causing reduction of yield stress about 15%. Results obtained experimentally, show that the method used can considerably improved surface quality of the workpiece.

Experimental Measurements of the Mean Flow Field in Wide-Angled Diffusers: A Data Bank Contribution

Due to adverse pressure gradient along the diverging walls of wide-angled diffusers, the attached flow separates from one wall and remains attached permanently to the other wall in a process called stalling. Stalled diffusers render the whole fluid flow system, in which they are part of, very inefficient. There is then an engineering need to try to understand the whole process of diffuser stall if any meaningful attempts to improve on diffuser efficiency are to be made. In this regard, this paper provides a data bank contribution for the mean flow-field in wide-angled diffusers where the complete velocity and static pressure fields, and pressure recovery data for diffusers in the fully stalled flow regime are experimentally measured. The measurements were carried out at Reynolds numbers between 1.07×105 and 2.14×105 based on inlet hydraulic diameter and centreline velocity for diffusers whose divergence angles were between 30Ôùª and 50Ôùª. Variation of Reynolds number did not significantly affect the velocity and static pressure profiles. The wall static pressure recovery was found to be more sensitive to changes in the Reynolds number. By increasing the velocity from 10 m/s to 20 m/s, the wall static pressure recovery increased by 8.31%. However, as the divergence angle was increased, a similar increase in the Reynolds number resulted in a higher percentage increase in pressure recovery. Experimental results showed that regardless of the wall to which the flow was attached, both the velocity and pressure fields were replicated with discrepancies below 2%.

Experimental Study of Performance of a Counter Flow Ranque-Hilsch Vortex Tube with Inner Threaded Body

In this experimental study, performance of a counter flow Ranque-Hilsch vortex tube (RHVT) with threads cut on its inner surface was investigated experimentally (pitch is 1 and 2 mm). The inner diameter of the vortex tube used was D=9 mm and the ratio of the tube’s length to diameter was L/D=12. The experimental system was a thermodynamic open system. Flow was controlled by a valve on the hot outlet side, where the valve was changed from a nearly closed position to its nearly open position. Fraction of cold flow (ξ) = 0.1-0.9, was determined under 300 and 350 kPa pressurized air. All experimental data were compared with each other, the maximum heating performance of the RHVT system was found to be 38.2 oC and the maximum cooling performance of the RHVT in this study was found to be -30.9 oC at pitch 1 mm.

A Research of the Influence that MP3 Sound Gives EEG of the Person

Currently, many types of no-reversible compressed sound source, represented by MP3 (MPEG Audio Layer-3) are popular in the world and they are widely used to make the music file size smaller. The sound data created in this way has less information as compared to pre-compressed data. The objective of this study is by analyzing EEG to determine if people can recognize such difference as differences in sound. A measurement system that can measure and analyze EEG when a subject listens to music were experimentally developed. And ten subjects were studied with this system. In this experiment, a WAVE formatted music data and a MP3 compressed music data that is made from the WAVE formatted data were prepared. Each subject was made to hear these music sources at the same volume. From the results of this experiment, clear differences were confirmed between two wound sources.

Influence of Static Pressure on Viability of Entomopathogenic Nematodes – Steinernema feltiae

The entomopathogenic nematodes Steinernema feltiaeare are components of many biological pesticides. The biological pesticides are applicated by means a spraying machines. The influence of high pressure operating time on viability of nematodes has been experimentally investigated in order to explain if static pressure inside of the sprayers installation was able to destroy nematodes. The value of pressure was 55 MPa and its maximum operating time was 3 hours. Changes were found in viability of pressurized samples of nematodes, mixed with water.

Behavior of Ice Melting in Natural Convention

In this paper, the ice melting in rectangular, cylindrical and conical forms, which are erected vertically against air flow, are experimentally studied in the free convection regime.The results obtained are: Nusslet Number, heat transfer coefficient andGrashof Number, and the variations of the said numbers in relation to the time. The variations of ice slab area and volume are measured, too.

Method of Intelligent Fault Diagnosis of Preload Loss for Single Nut Ball Screws through the Sensed Vibration Signals

This paper proposes method of diagnosing ball screw preload loss through the Hilbert-Huang Transform (HHT) and Multiscale entropy (MSE) process. The proposed method can diagnose ball screw preload loss through vibration signals when the machine tool is in operation. Maximum dynamic preload of 2 %, 4 %, and 6 % ball screws were predesigned, manufactured, and tested experimentally. Signal patterns are discussed and revealed using Empirical Mode Decomposition(EMD)with the Hilbert Spectrum. Different preload features are extracted and discriminated using HHT. The irregularity development of a ball screw with preload loss is determined and abstracted using MSE based on complexity perception. Experiment results show that the proposed method can predict the status of ball screw preload loss. Smart sensing for the health of the ball screw is also possible based on a comparative evaluation of MSE by the signal processing and pattern matching of EMD/HHT. This diagnosis method realizes the purposes of prognostic effectiveness on knowing the preload loss and utilizing convenience.

Structural Behaviour of Partially Filled Steel Grid Composite Deck

In order to apply partially filled steel grid composite deck as the horizontal supporting structure of various kinds of infrastructures, the variation of its flexural strength according to design parameters such as cross and longitudinal bars constituting the steel grid and the type of shear connection is evaluated and compared experimentally. The result shows that the design sensitivity of the deck to the spacing of the cross bars is insignificant in the case of structure with low risk of punching failure or without load distribution problem. By means of shear connection composed by transverse rebar and longitudinal bar without additional shear stud bolts, the complete interaction between steel grid and concrete slab is able to be achieved and the composite deck can develop its bending resistance capacity.

Study of Equilibrium and Mass Transfer of Co- Extraction of Different Mineral Acids with Iron(III) from Aqueous Solution by Tri-n-Butyl Phosphate Using Liquid Membrane

Extraction of Fe(III) from aqueous solution using Trin- butyl Phosphate (TBP) as carrier needs a highly acidic medium (>6N) as it favours formation of chelating complex FeCl3.TBP. Similarly, stripping of Iron(III) from loaded organic solvents requires neutral pH or alkaline medium to dissociate the same complex. It is observed that TBP co-extracts acids along with metal, which causes reversal of driving force of extraction and iron(III) is re-extracted back from the strip phase into the feed phase during Liquid Emulsion Membrane (LEM) pertraction. Therefore, rate of extraction of different mineral acids (HCl, HNO3, H2SO4) using TBP with and without presence of metal Fe(III) was examined. It is revealed that in presence of metal acid extraction is enhanced. Determination of mass transfer coefficient of both acid and metal extraction was performed by using Bulk Liquid Membrane (BLM). The average mass transfer coefficient was obtained by fitting the derived model equation with experimentally obtained data. The mass transfer coefficient of the mineral acid extraction is in the order of kHNO3 = 3.3x10-6m/s > kHCl = 6.05x10-7m/s > kH2SO4 = 1.85x10-7m/s. The distribution equilibria of the above mentioned acids between aqueous feed solution and a solution of tri-n-butyl-phosphate (TBP) in organic solvents have been investigated. The stoichiometry of acid extraction reveals the formation of TBP.2HCl, HNO3.2TBP, and TBP.H2SO4 complexes. Moreover, extraction of Iron(III) by TBP in HCl aqueous solution forms complex FeCl3.TBP.2HCl while in HNO3 medium forms complex 3FeCl3.TBP.2HNO3

One-Class Support Vector Machines for Protein-Protein Interactions Prediction

Predicting protein-protein interactions represent a key step in understanding proteins functions. This is due to the fact that proteins usually work in context of other proteins and rarely function alone. Machine learning techniques have been applied to predict protein-protein interactions. However, most of these techniques address this problem as a binary classification problem. Although it is easy to get a dataset of interacting proteins as positive examples, there are no experimentally confirmed non-interacting proteins to be considered as negative examples. Therefore, in this paper we solve this problem as a one-class classification problem using one-class support vector machines (SVM). Using only positive examples (interacting protein pairs) in training phase, the one-class SVM achieves accuracy of about 80%. These results imply that protein-protein interaction can be predicted using one-class classifier with comparable accuracy to the binary classifiers that use artificially constructed negative examples.

Analysis of Chatter in Ball End Milling by Wavelet Transform

The chatter is one of the major limitations of the productivity in the ball end milling process. It affects the surface roughness, the dimensional accuracy and the tool life. The aim of this research is to propose the new system to detect the chatter during the ball end milling process by using the wavelet transform. The proposed method is implemented on the 5-axis CNC machining center and the new three parameters are introduced from three dynamic cutting forces, which are calculated by taking the ratio of the average variances of dynamic cutting forces to the absolute variances of themselves. It had been proved that the chatter can be easier to detect during the in-process cutting by using the new parameters which are proposed in this research. The experimentally obtained results showed that the wavelet transform can provide the reliable results to detect the chatter under various cutting conditions.

Analysis on Influence of Gravity on Convection Heat Transfer in Manned Spacecraft during Terrestrial Test

How to simulate experimentally the air flow and heat transfer under microgravity on the ground is important, which has not been completely solved so far. Influence of gravity on air natural convection results in convection heat transfer on ground difference from that on orbit. In order to obtain air temperature and velocity deviations of manned spacecraft during terrestrial thermal test, dimensionless number analysis and numerical simulation analysis are performed. The calculated temperature distribution and velocity distribution of the horizontal test cases are compared to the vertical cases. The results show that the influence of gravity is neglected for facility drawer racks and more obvious for vertical cabins.

Blind Source Separation for Convoluted Signals Based on Properties of Acoustic Transfer Function in Real Environments

Frequency domain independent component analysis has a scaling indeterminacy and a permutation problem. The scaling indeterminacy can be solved by use of a decomposed spectrum. For the permutation problem, we have proposed the rules in terms of gain ratio and phase difference derived from the decomposed spectra and the source-s coarse directions. The present paper experimentally clarifies that the gain ratio and the phase difference work effectively in a real environment but their performance depends on frequency bands, a microphone-space and a source-microphone distance. From these facts it is seen that it is difficult to attain a perfect solution for the permutation problem in a real environment only by either the gain ratio or the phase difference. For the perfect solution, this paper gives a solution to the problems in a real environment. The proposed method is simple, the amount of calculation is small. And the method has high correction performance without depending on the frequency bands and distances from source signals to microphones. Furthermore, it can be applied under the real environment. From several experiments in a real room, it clarifies that the proposed method has been verified.

Intact and ACL-Deficient Knee MODEL Evaluation

The human knee joint has a three dimensional geometry with multiple body articulations that produce complex mechanical responses under loads that occur in everyday life and sports activities. To produce the necessary joint compliance and stability for optimal daily function various menisci and ligaments are present while muscle forces are used to this effect. Therefore, knowledge of the complex mechanical interactions of these load bearing structures is necessary when treatment of relevant diseases is evaluated and assisting devices are designed. Numerical tools such as finite element analysis are suitable for modeling such joints in order to understand their physics. They have been used in the current study to develop an accurate human knee joint and model its mechanical behavior. To evaluate the efficacy of this articulated model, static load cases were used for comparison purposes with previous experimentally verified modeling works drawn from literature.

Finite Element and Subspace Identification Approaches to Model Development of a Smart Acoustic Box with Experimental Verification

Two approaches for model development of a smart acoustic box are suggested in this paper: the finite element (FE) approach and the subspace identification. Both approaches result in a state-space model, which can be used for obtaining the frequency responses and for the controller design. In order to validate the developed FE model and to perform the subspace identification, an experimental set-up with the acoustic box and dSPACE system was used. Experimentally obtained frequency responses show good agreement with the frequency responses obtained from the FE model and from the identified model.

On the Influence of Certain Natural Factors on the Sperm Quality and Sexual Behaviour of Rams

In the Northern hemisphere, sheep reproduction is seasonal (September-November). Among several natural factors influencing the reproduction status of rams, we studied the daylight length and temperature. Rams from different breeds were studied: Merinos de Palas (half-precocious), Karakul de Botosani (halfbelated) and Turcana (belated breed, low reproductive plasticity). In Merinos de Palas, ejaculate volume during sexual repose is 51.3% from normal quantity. When autumn climate was experimentally induced, ejaculate volume reached 98.45% (Merinos), 94.97% (Karakul) and 97.59% (Turcana). Semen density increased from 1.031-1.033 till 1.035 after exposition to artificial light and temperature conditions. Spermatozoids mobility and sperm pH improved, passing over 82% and 6.75, values identical to those in the natural reproduction season. Behaviour analysis after photoperiodicity indicated that over 83.3% Merinos and Karakul males and all Turcana rams exteriorised normal and intense sexual reflexes. Certain effort and reduced expenses brought rams in good condition, producing higher quantity and quality sperm.

Determining the Workability of the New Metallurgical Materials

The aim of this paper is to experimentally discover the workability coefficient of the Inconel 718 material by using a slide turning machining. Two different types of cutting inserts, one made of carbide and the other one made of ceramic, are being used. The purpose is to compare measured results and recommend the appropriate materials and cutting parameters for a machining of the Inconel 718. Furthermore, the durability of inserts with the chosen wear criterion is being compared for different cutting speeds. Machinability of these materials is a crucial characteristic as it allows us to shorten the technological cycle time and increase the machining productivity. And this is of great importance from an economic point of view.

An Experimental Study on Holdup Measurement in Fluidized Bed by Light Transmission

Nowadays, fluidized bed plays an important part in industry. The design of this kind of reactor requires knowing the interfacial area between two phases and this interfacial area leads to calculate the solid holdup in the bed. Consequently achieving interfacial area between gas and solid in the bed experimentally is so significant. On interfacial area measurement in fluidized bed with gas has been worked, but light transmission technique has been used less. Therefore, in the current research the possibility of using of this technique and its accuracy are investigated. Measuring, a fluidized bed was designed and the problems were averted as far as possible. By using fine solid with equal shape and diameter and installing an optical system, the absorption of light during the time of fluidization has been measured. Results indicate that this method that its validity has been proved in the gas-liquid system, by different reasons have less application in gas-solid system. One important reason could be non-uniformity in such systems.

A Novel Methodology for Synthesis of Fault Trees from MATLAB-Simulink Model

Fault tree analysis is a well-known method for reliability and safety assessment of engineering systems. In the last 3 decades, a number of methods have been introduced, in the literature, for automatic construction of fault trees. The main difference between these methods is the starting model from which the tree is constructed. This paper presents a new methodology for the construction of static and dynamic fault trees from a system Simulink model. The method is introduced and explained in detail, and its correctness and completeness is experimentally validated by using an example, taken from literature. Advantages of the method are also mentioned.