Application of Daubechies wavelets approximation to plate bending

In this paper a new wavelet-based approach is presented for solving two-dimensional boundary-value mechanical problems on the example of plate bending. The deflection equation of a bending plate is approximated by two-dimensional Daubechies wavelets using a least-squares Galerkin method. Due to the order of the differential equation in mechanics of plate structures is four, a way to perform the calculations of high order connection coefficients (that is, integrals of products of basis functions with their high order derivatives) is suggested. The implementation of two-dimensional Daubechies scaling functions approximation to plate bending is exhibited numerically in some examples. The results show that this method has good precision and reliability. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Nondestructive analysis of single rapeseeds by means of Raman spectroscopy

The value of different vegetable oils can be correlated with the content of polyunsaturated fatty acids, especially omega‐3‐fatty acids such as linolenic acid, because of their contribution to healthy nutrition. One expression for the degree of unsaturation is the iodine value normally measured with gas chromatography. The use of Raman spectroscopy allows a rapid calculation of the iodine value and, in addition, only in a minimal sample volume. Therefore, this method can be used in single rapeseeds in order to predict the iodine value before harvesting. Additionally, the method can also be used for breeding investigations. Here, the lipid content and composition of a plant can be predicted by measuring the seedling without destruction. Copyright © 2006 John Wiley & Sons, Ltd.     

Interval versions of Milne’s multistep methods

In the literature, most known sequence transformations can be written as a ratio of two determinants. But, it is not always this case. One exception is that the sequence transformation proposed by Brezinski, Durbin, and Redivo-Zaglia cannot be expressed as a ratio of two determinants. Motivated by this, we will introduce a new algebraic tool—pfaffians, instead of determinants in the paper. It turns out that Brezinski–Durbin–Redivo-Zaglia’s transformation can be expressed as a ratio of two pfaffians. To the best of our knowledge, this is the first time to introduce pfaffians in the expressions of sequence transformations. Furthermore, an extended transformation of high order is presented in terms of pfaffians and a new convergence acceleration algorithm for implementing the transformation is constructed. Then, the Lax pair of the recursive algorithm is obtained which implies that the algorithm is integrable. Numerical examples with applications of the algorithm are also presented.     

Copper- or manganese-doped ZnS quantum dots as fluorescent probes for detecting folic acid in aqueous media

3-Mercaptopropionic acid-capped core/shell ZnS:Cu/ZnS and ZnS:Mn/ZnS doped quantum dots (QDs) prepared through hydrothermal methods exhibit high photoluminescence intensity as well as good photostability. These water-dispersible nanoparticles exhibit high fluorescence sensitivity to folic acid due to the high affinity of the carboxylate groups and nitrogen atoms of folic acid towards the Zn surface atoms of the doped dots. Quenching of the fluorescence intensity of the QDs allows the detection of folic acid concentrations as low as 11 μM, thus affording a very sensitive system for the sensing of this biologically active molecule in aqueous solution. The possible quenching mechanism is discussed.     

Biodegradable polycarbonates containing side carboxyl groups—synthesis,properties, and degradation study

The main objective of the presented research was to synthesise biodegradable aliphatic polycarbonates containing reactive carboxyl pendant groups and to examine the influence of the copolymer chain microstructure and composition on the process of their hydrolytic degradation and cytocompatibility. The work describes copolymerization of cyclic trimethylene carbonate derivative containing benzyl‐ester pendant group (benzyl 5‐methyl‐2‐oxo‐1,3‐dioxane‐5‐carboxylate) with trimethylene carbonate. The copolymerization was conducted with the use of zinc (II) and lanthanum (III) acetylacetonates as ring‐opening polymerization coordination initiators. Detailed NMR analysis allowed to define the microstructure of the obtained copolymers, which depended on the composition and type of used initiator. The final tapered chain microstructure of the obtained copolymers was related to huge differences in comonomers reactivity and evidenced low level of transesterification of the main copolymer backbone. Chosen copolymers, with unprotected carbonyl groups, were subjected to in vitro degradation test and cytocompatibility studies. It was found that high concentration of carboxyl groups resulted in copolymers which formed hydrogels and were very prone to hydrolytic degradation; they were also cytotoxic toward osteoblast‐like MG 63 cells. Copolymers with lower content of carboxyl groups were found less susceptible to degradation and cytocompatible with studied cells. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017 , 55, 2756–2769     

In situ Raman imaging of astaxanthin in a single microalgal cell

Raman imaging is shown to be a highly selective and sensitive method of studying in situ and in vivo astaxanthin distribution, concentration and molecular structure in the cyst form of the unicellular microalgae Haematococcus pluvialis.     

Application of new synthesized zwitterionic surfactants as hair shampoo components

Abstract

The purpose of the study was to applicate new synthesized zwitterionic surfactants as hair shampoo components. Hair shampoos formulated for the study contained newly synthesized sulfobetaines at a concentration of 2%. The above additives were evaluated to determine their effect on shampoo dynamic viscosity, texture, yield stress, foaming properties and surface tension of aqueous shampoo solutions. The viscosity of the sulfobetaine-enriched hair shampoos ranged between 6,000 and 21,000?mPa·s, which ensures the required application properties of the formulated products. The yield stress in three prototypical shampoos was equal to approximately 10?Pa, which represents the minimum value that should characterize cosmetics of this type. The sulfobetaines added to the formulations were not found to significantly affect the parameters of hardness and adhesive force. All the formulations under study, except for the shampoo containing N-dodecyl-N-piperidinium-1-propanesulfonate, exhibited good foaming properties. The incorporation of sulfobetaines into hair shampoos contributes to an effective decrease in the surface tension of their aqueous solutions, which may indicate beneficial washing properties. The use of the proposed sulfobetaines in hair shampoos favorably modifies their physicochemical and functional properties. The findings of the study can provide useful insights for the formulation of hair shampoos containing zwitterionic surfactants.     

The MM2QM tool for combining docking,molecular dynamics,molecular mechanics,and quantum mechanics†

The use of the MM2QM tool in a combined docking + molecular dynamics (MD) + molecular mechanics (MM) + quantum mechanical (QM) binding affinity prediction study is presented, and the tool itself is discussed. The system of interest is Mycobacterium tuberculosis (MTB) pantothenate synthetase in complexes with three highly similar sulfonamide inhibitors, for which crystal structures are available. Starting from the structure of MTB pantothenate synthetase in the “open” conformation and following the combined docking + MD + MM + QM procedure, we were able to capture the closing of the enzyme binding pocket and to reproduce the position of the ligands with an average root mean square deviation of 1.6 Å. Protein–ligand interaction energies were reproduced with an average error lower than 10%. The discussion on the MD part and a protein flexibility importance is carried out. The presented approach may be useful especially for finding analog inhibitors or improving drug candidates. © 2012 Wiley Periodicals, Inc.