Dispersion effects in unreplicated factorial designs

Methods for estimation of dispersion effects in two‐level unreplicated factorial designs are studied. The consequences of non‐constant variance are discussed. A natural assumption concerning the form of the covariance of location effects leads to a particular normal model. Some linear combinations of the response variables are constructed in order to make a simple structure for inference. The precision of point estimators of dispersion effects, where one is based on experiments with replicates, are compared. A numerical example is given as an illustration of a test. Finally, estimations in fractional designs are described and discussed. Copyright © 2002 John Wiley & Sons, Ltd.     

Towards a synthetic avidin mimic

A series of streptavidin-mimicking molecularly imprinted polymers has been developed and evaluated for their biotin binding characteristics. A combination of molecular dynamics and NMR spectroscopy was used to examine potential polymer systems, in particular with the functional monomers methacrylic acid and 2-acrylamidopyridine. The synthesis of copolymers of ethylene dimethacrylate and one or both of these functional monomers was performed. A combination of radioligand binding studies and surface area analyses demonstrated the presence of selectivity in polymers prepared using methacrylic acid as the functional monomer. This was predicted by the molecular dynamics studies showing the power of this methodology as a prognostic tool for predicting the behavior of molecularly imprinted polymers.

A two-sided Arnoldi algorithm with stopping criterion and MIMO selection procedure

In this paper we introduce a two-sided Arnoldi method for the reduction of high order linear systems and we propose useful extensions, first of all a stopping criterion to find a suitable order for the reduced model and secondly, a selection procedure to significantly improve the performance in the multi-input multi-output (MIMO) case. One application is in micro-electro-mechanical systems (MEMS). We consider a thermo-electric micro thruster model, and a comparison between the commonly used Arnoldi algorithm and the two-sided Arnoldi is performed.     

A <Emphasis Type="Italic">k</Emphasis>-nearest neighbor classification of hERG K<Superscript>+</Superscript> channel blockers

A series of 172 molecular structures that block the hERG K⁺ channel were used to develop a classification model where, initially, eight types of PaDEL fingerprints were used for k-nearest neighbor model development. A consensus model constructed using Extended-CDK, PubChem and Substructure count fingerprint-based models was found to be a robust predictor of hERG activity. This consensus model demonstrated sensitivity and specificity values of 0.78 and 0.61 for the internal dataset compounds and 0.63 and 0.54 for the external (PubChem) dataset compounds, respectively. This model has identified the highest number of true positives (i.e. 140) from the PubChem dataset so far, as compared to other published models, and can potentially serve as a basis for the prediction of hERG active compounds. Validating this model against FDA-withdrawn substances indicated that it may even be useful for differentiating between mechanisms underlying QT prolongation.     

Working group report: Heavy-ion physics and quark-gluon plasma

This is the report of Heavy Ion Physics and Quark-Gluon Plasma at WHEPP-09 which was part of Working Group-4. Discussion and work on some aspects of quark-gluon plasma believed to have created in heavy-ion collisions and in early Universe are reported.     

Rational design of biomimetic molecularly imprinted materials: theoretical and computational strategies for guiding nanoscale structured polymer development

In principle, molecularly imprinted polymer science and technology provides a means for ready access to nano-structured polymeric materials of predetermined selectivity. The versatility of the technique has brought it to the attention of many working with the development of nanomaterials with biological or biomimetic properties for use as therapeutics or in medical devices. Nonetheless, the further evolution of the field necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. The rapid growth in computer power and software over the past decade has opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers.