Recent progress in separation prediction of counter‐current chromatography

As a liquid‐liquid partition chromatography, counter‐current chromatography has advantages in large sample loading capacity without irreversible adsorption, which has been widely applied in separation and purification fields. The main factors, including partition coefficient, two‐phase solvent systems, apparatus, and operating parameters greatly affect the separation process of counter‐current chromatography. To promote the applications of counter‐current chromatography, it is essential to develop theoretical research to master the principles of counter‐current chromatographic separations so as to achieve predictions before laborious trials. In this article, recent progress about separation prediction methods are reviewed from a point of the steady and unsteady state of the mass transfer process of counter‐current chromatography and its mass transfer characteristics, and then it is divided into three aspects: prediction of partition coefficient, modeling the thermodynamic process of counter‐current chromatography, and modeling the dynamic process of counter‐current chromatography.     

In Vitro Inhibitory Analysis of Rationally Designed siRNAs against MERS-CoV Replication in Huh7 Cells

MERS-CoV was identified for the first time in Jeddah, Saudi Arabia in 2012 in a hospitalized patient. This virus subsequently spread to 27 countries with a total of 939 deaths and 2586 confirmed cases and now has become a serious concern globally. Camels are well known for the transmission of the virus to the human population. In this report, we have discussed the prediction, designing, and evaluation of potential siRNA targeting the ORF1ab gene for the inhibition of MERS-CoV replication. The online software, siDirect 2.0 was used to predict and design the siRNAs, their secondary structure and their target accessibility. ORF1ab gene folding was performed by RNAxs and RNAfold software. A total of twenty-one siRNAs were selected from 462 siRNAs according to their scoring and specificity. siRNAs were evaluated in vitro for their cytotoxicity and antiviral efficacy in Huh7 cell line. No significant cytotoxicity was observed for all siRNAs in Huh7 cells. The in vitro study showed the inhibition of viral replication by three siRNAs. The data generated in this study provide preliminary and encouraging information to evaluate the siRNAs separately as well as in combination against MERS-CoV replication in other cell lines. The prediction of siRNAs using online software resulted in the filtration and selection of potential siRNAs with high accuracy and strength. This computational approach resulted in three effective siRNAs that can be taken further to in vivo animal studies and can be used to develop safe and effective antiviral therapies for other prevalent disease-causing viruses.     

Prediction of an outcome using NETwork Clusters (NET-C)

Birth weight is a key consequence of environmental exposures and metabolic alterations and can influence lifelong health. While a number of methods have been used to examine associations of trace element (including essential nutrients and toxic metals) concentrations or metabolite concentrations with a health outcome, birth weight, studies evaluating how the coexistence of these factors impacts birth weight are extremely limited. Here, we present a novel algorithm NETwork Clusters (NET-C), to improve the prediction of outcome by considering the interactions of features in the network and then apply this method to predict birth weight by jointly modelling trace element and cord blood metabolite data. Specifically, by using trace element and/or metabolite subnetworks as groups, we apply group lasso to estimate birth weight. We conducted statistical simulation studies to examine how both sample size and correlations between grouped features and the outcome affect prediction performance. We showed that in terms of prediction error, our proposed method outperformed other methods such as (a) group lasso with groups defined by hierarchical clustering, (b) random forest regression and (c) neural networks. We applied our method to data ascertained as part of the New Hampshire Birth Cohort Study on trace elements, metabolites and birth outcomes, adjusting for other covariates such as maternal body mass index (BMI) and enrollment age. Our proposed method can be applied to a variety of similarly structured high-dimensional datasets to predict health outcomes.     

Estimation of IIR Systems with Binary-Valued Observations*

Estimation and control problems with binary-valued observations exist widely in practical systems. However, most of the related works are devoted to finite impulse response (FIR for short) systems, and the theoretical problem of infinite impulse response (IIR for short) systems has been less explored. To study the estimation problems of IIR systems with binary-valued observations, the authors introduce a projected recursive estimation algorithm and analyse its global convergence properties, by using the stochastic Lyapunov function methods and the limit theory on double array martingales. It is shown that the estimation algorithm has similar convergence results as those for FIR systems under a weakest possible non-persistent excitation condition. Moreover, the upper bound for the accumulated regret of adaptive prediction is also established without resorting to any excitation condition.     

Molecular structural investigations of quinoxaline derivatives through 3D-QSAR,molecular docking,ADME prediction and pharmacophore modeling studies for the search of novel antimalarial agent

In the present article, a dataset of 63 quinoxaline derivatives were taken for antimalarial activity and pharmacophore were developed. Atom based method was used to develop a three dimensional quantitative structure activity relationship (3D-QSAR) model. On comparison of all statistical parameters, model AHRRR23 was found to be the most effective and predictive QSAR model as it satisfied all statistical parameters of a good model. The model AHRRR23 showed an adequate R² value for the training set 0.9446, good predictive power with Q² of 0.6409, good F- value, low SD 0.1218 value and outstanding Pearson-R values and low RMSE 0.2779 values of the model. The docking studies also gives very good results with good RMSD values. 3D QSAR, docking and ADME studies exhibits that the developed model could be employed as a potential lead for further study as antimalarial drug.     

Theoretical Perspectives in Organocatalysis

It is clear that the field of organocatalysis is continuously expanding during the last decades. With increasing computational capacity and new techniques, computational methods have provided a more economic approach to explore different chemical systems. This review offers a broad yet concise overview of current state-of-the-art studies that have employed novel strategies for catalyst design. The evolution of the all different theoretical approaches most commonly used within organocatalysis is discussed, from the traditional approach, manual-driven, to the most recent one, machine-driven.     

An empirical model for tractive performance of rubber-tracks in agricultural soils

Mathematical models capable of describing the interaction between traction devices and soils have been effective in predicting the performance of off-road vehicles. Such a model capable of predicting the performance of bias-ply tires in agricultural soils was first developed by Brixius [Brixius WW. Traction prediction equations for bias-ply tires. ASAE Paper No. 871622. St. Joseph, MI: ASAE; 1987]. When the soil and vehicle parameters are known, this model uses an iterative procedure to predict the tractive performance of a vehicle including pull, tractive efficiency, and motion resistance. Al-Hamad et al. [Al-Hamad SA, Grisso RD, Zoz FM, Von Bargen K. Tractor performance spreadsheet for radial tires. Comput Electron Agr 1994:10(1):45–62] modified the Brixius equations to predict the performance of radial tires. Zoz and Grisso [Zoz, FM, Grisso RD. Traction and tractor performance. ASAE Distinguished Lecture Series #27. St. Joseph, MI: ASAE; 2003] have demonstrated that the use of spreadsheet templates is more efficient than the original iterative procedure used to predict the performance of 2WD and 4WD/MFWD tractors. As tractors equipped with rubber-tracks are becoming popular, it is important that we have the capability to predict the performance for off-road vehicles equipped with rubber-tracks during agricultural operations. This paper discusses the development of an empirical model to accomplish this goal and its validity by comparing the predicted results with published experimental results.     

Instability and friction

A review on the stability analysis of solids in unilateral and frictional contact is given. The presentation is focussed on the stability of an equilibrium position of an elastic solid in frictional contact with a fixed or moving obstacle. The problem of divergence instability and the obtention of a criterion of static stability are discussed first for the case of a fixed obstacle. The possibility of flutter instability is then considered for a steady sliding equilibrium with a moving obstacle. The steady sliding solution is generically unstable by flutter and leads to a dynamic response which can be chaotic or periodic. This dynamic response leads to the generation of stick–slip–separation waves on the contact surface in a similar way as Schallamach waves in statics. Illustrating examples and principal results recently obtained in the literature are reported. Some problems of friction-induced vibration and noise emittence, such as brake squeal for example, can be interpreted in this spirit. To cite this article: Q.S. Nguyen, C. R. Mecanique 331 (2003).     

Quick assessment methodology for reliability of solder joints in ball grid array (BGA) assembly—Part I: Creep constitutive relation and fatigue model

In this study, a new unified creep constitutive relation and a modified energy-based fatigue model have been established respectively to describe the creep flow and predict the fatigue life of Sn−Pb solders. It is found that the relation successfully elucidates the creep mechanism related to current constitutive relations. The model can be used to describe the temperature and frequency dependent low cycle fatigue behavior of the solder. The relation and the model are further employed in part II to develop the numerical simulation approach for the long-term reliability assessment of the plastic ball grid array (BGA) assembly. The project supported by the National Natural Science Foundation of China (59705008)     

Slipping zone location in squeeze flow

In squeeze flow rheometry, the main problem is the boundary condition between the squeezed material and the plates. Therefore, the crucial assumption is to know the location and the shape of the sample part where wall slip may or may not occur. This question is investigated from experimental results. For this, squeeze flow experiments are carried out to visualize the flow pattern at the walls. Influence of boundary conditions is particularly studied using different plate surface condition. As a result, with wall slipping conditions, we propose a flow modelling divided into two zones: a circular central zone of the sample sticks on the plates and, beyond that zone, the sample slips at the plates with friction.