Quantitative Structure Activity Relationship and Molecular Docking of Pim-1 Kinase Inhibitors

QSAR has established itself as an important means of virtual screening. Computational analysis of numerous drug molecules aided the facility to meaningfully screen specific ones for further use and experimentation. 

In this study, three-dimensional quantitative structure-activity relationship (3D-QSAR) associated simulations were done and stochastic models were developed considering 55 molecules of hydroxyflavanone, thaizolidene2, 4-dione, pyridone derivatives against proviral insertion site of moloney murine leukemia virus. As part of the study, molecular field analysis (MFA) was done along with receptor surface analysis (RSA). Moreover, the generalization ability of the developed model was rigorously validated using 12 test set molecules.

A Multi scale Haemorheological Computer-Based Model of Atherosclerosis: An In-Depth Investigation of Erythrocytes-Driven Flow Characteristics in Atheroma Development

The mortality caused by cardiovascular diseases is dramatically increasing. Atherosclerosis is among the main contributors to this extremely high cardiovascular disease mortality. Atherosclerosis is controlled by mechanical forces exerted by the flow of bloodon the inner lining of arteries, the endothelium. 

In order to fight this lethal disease a realistic computational model is required that offers an accurate understanding of the effect of blood flow on the arterial wall. In order to realistically describe complex blood flow patterns and their interaction with the arterial wall, we have developed an integrated computational technique that takes into account both the particulate cellular composition of the blood and the interactions between the particulate blood and the vessel wall, in macro-circulation. 

Bioinformatics offer new avenues for the clinical and Medical data analysis

Genomics and molecular biology has served as a source of inspiration for biology an d biotechnology researchers and these two fields together developed a massive data known as bioinformatics. Bioinformatics data cut the elaborative laboratory costs as the analysis of this offers valuable inputs related to cancer genomics and viral genomics apart from offering next generation sequencing that is capable of analyzing the massive data generated from the medical, biotechnological and clinical research globally. 

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DNA/RNA Fragmentation and Cytolysis in Human Cancer Cells Treated with Diphthamide Nano Particles Derivatives

Molecular structure activity studies for some Diphthamide Nano particles derivatives indicate that the conformational characteristics along with the nature and position of the substituents on the Diphthamide Nano particles derivatives ring play an important role in their biological and biochemical activities (Figure 1). Therefore, we have calculated the optimized molecular geometries of some Diphthamide Nano particles derivatives. 

Calculations are carried out on the structures of these medical, medicinal and pharmaceutical Nano drugs using Hartree–Fock calculations and also Density Functional Theory (DFT) by performing HF, PM3, MM2, MM3, AM1, MP2, MP3, MP4, CCSD, CCSD(T), LDA, BVWN, BLYP and B3LYP levels of theory using the standard 31G, 6–31G*, 6–31+G*, 6–31G(3df, 3pd), 6–311G, 6–311G* and 6–311+G* basis sets of the Gaussian 09. The comparative heats of formation and Natural Bond Orbital (NBO) charges are calculated for these Diphthamide Nano particles derivatives. We have finally obtained some conformational rules in terms of the natures and positions of the substituents on the Diphthamide Nano particles derivatives ring.

Linear Quadratic Tracking Control of Smooth Pursuit Eye Movements

Conventional feedback control models of the oculo motor system fail to account for the destabilizing effects of neural transmission delays. To address this short coming, a linear quadratic tracking algorithm used to control smoothly pursuing eye movements of various target trajectories is presented. 

Based on the type of input to the system, itis shown that stability, in the presence of large motor feedback delays, can be maintained by modulating weighting factors intrinsic to the model. Conditions, such as the initial orientation of the eye relative to the location of where a target first becomes salient and the possible oscillatory nature that the reference trajectory may present, play important roles in determining the optimal cost to go motor control strategy at the onset of a tracking movement.

Meta-Analysis of Genomic Data: Between Strengths, Weaknesses and New Perspective

The rapid advances in high-throughput technologies, such as microarrays have revolutionizing the knowledge and understanding of biological systems and genetic signatures of human diseases. This has led to the generation and accumulation of a large amount of genomic data that need to be adequately integrated to obtain more reliable and valid results than those from individual experiments. 

Meta-analysis of microarray data is one of the most common statistical techniques used for combining multiple data sets. Despite its remarkable successes in discovering molecular sub types, underlying pathways and bio markers for the pathological process of interest, this method possesses several limitations.

Here, we provided a briefly overview of current meta-analytic approaches together with the basic critical issues in performing meta-analysis of genomic data, with the aim of helping researchers to evaluate the quality of existing, published data and obtain more detailed information on what will be the best strategy to adopt to execute a good meta-analysis.

An Ultrasound Based Eye Tracking System

A novel, non-contact ultrasound device is detailed for recording and analyzing 3D fast eye movements (saccades) and smooth pursuit eye movements. Saccades are studied to gain a better understanding of the human oculomotor plant and neuro muscular systems. Abnormal saccades can be indicators of both neurological disorders and mild traumatic brain injury (MTBI). 

Limitations in existing saccade measurement devices prevent them from being used to measure saccades immediately after a possible MTBI event or easily outside of the clinical environment. The device proposed is portable allowing saccade measurements in the field to immediately assess neurological dysfunction associated with MTBI. Ease of use and portability allow collection of data at times and places not possible with devices currently available. This increased database of saccades will expand our knowledge of the relationship between saccades and the neurological functioning of the brain. The focus of this paper is the development of a finite element model to establish a starting point for such a design.