Parameterization of the approximate valence bond (AVB) method to describe potential energy surface in the reaction catalyzed by HIV‐1 protease

The approximate valence bond (AVB) method was parameterized to obtain the potential energy surface for ongoing classical and further quantum classical molecular dynamics simulations describing the enzymatic reaction of the human immunodeficiency virus type 1 protease (HIV‐1 PR). The parameterized AVB method allows to describe the complete enzymatic reaction, including a proton transfer between a water molecule and an aspartic acid, nucleophilic attack of a hydroxy anion on the substrate peptide bond, conformational changes of an intermediate, two proton transfers between the intermediate and aspartic acids, and cleavage of the intermediate into reaction products. The AVB method was parameterized based on density functional theory (DFT) calculations performed for small molecular systems. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 86–103, 2001     

Cannabinoids—Characteristics and Potential for Use in Food Production

Scientific demonstrations of the beneficial effects of non-psychoactive cannabinoids on the human body have increased the interest in foods containing hemp components. This review systematizes the latest discoveries relating to the characteristics of cannabinoids from Cannabis sativa L. var. sativa, it also presents a characterization of the mentioned plant. In this review, we present data on the opportunities and limitations of cannabinoids in food production. This article systematizes the data on the legal aspects, mainly the limits of Δ9-THC in food, the most popular analytical techniques (LC-MS and GC-MS) applied to assay cannabinoids in finished products, and the available data on the stability of cannabinoids during heating, storage, and access to light and oxygen. This may constitute a major challenge to their common use in food processing, as well as the potential formation of undesirable degradation products. Hemp-containing foods have great potential to become commercially popular among functional foods, provided that our understanding of cannabinoid stability in different food matrices and cannabinoid interactions with particular food ingredients are expanded. There remains a need for more data on the effects of technological processes and storage on cannabinoid degradation.     

Enhancement of the SPR Effect in an Optical Fiber Device Utilizing a Thin Ag Layer and a 3092A Liquid Crystal Mixture

This paper is a continuation of previous work and shows the enhancement of the surface plasmon resonance effect in a tapered optical fiber device. The study investigated liquid crystal cells containing a tapered optical fiber covered with a silver nanolayer, surrounded by a low refractive index liquid crystal in terms of the properties of light propagation in the taper structure. Silver films with a thickness of d = 10 nm were deposited on the tapered waist area. Measurements were performed at room temperature; liquid crystal steering voltage U from 0 to 200 V, with and without any amplitude modulation with a frequency of f = 5 Hz, and the wavelength λ ranged from 550 to 1200 nm. A significant influence of the initial arrangement of liquid crystals molecules on light propagation was observed. Three types of liquid crystal cells—orthogonal, parallel, and twist—were considered. During the measurements, resonant peaks were obtained—the position of which can also be controlled by the type of liquid crystal cells and the steering voltage. Based on the obtained results, the best parameters, such as highest peak’s width reduction, and the highest SNR value were received for twisted cells. In addition, the present work was compared with the previous work and showed the possibility of improving properties of the manufactured probes, and consequently, the surface plasmon resonance effect. In the presented paper, the novelty is mainly focused on the used materials as well as suitable changes in applied technological parameters. In contrast to gold, silver is characterized by different optic and dielectric properties, e.g., refractive index, extension coefficient, and permittivity, which results in changes in the light propagation and the SPR wavelengths.     

Chemical Synthesis of a Circular Protein Domain: Evidence for Folding-Assisted Cyclization

Extremely fast cyclization of the linear polypeptide precursor 1 takes place to form 2 . The reaction appears to be assisted by the native fold of 1 , which positions the reactive ends in close proximity. The circular topology has no influence on the folding or function of 2 .     

Changes in Antioxidant Properties and Amounts of Bioactive Compounds during Simulated In Vitro Digestion of Wheat Bread Enriched with Plant Extracts

Cereal preparation can be an excellent source of substances with proven health-promoting properties. Unfortunately, some types of bread, such as white flour bread, are devoid of many valuable nutrients. Therefore, it is necessary to look for ways to increase its density and nutritional value. The aim of the study was to investigate the effect of stabilized plant extracts on the quality of bread, its antioxidant activity and polyphenol content, and to evaluate the stability of bioactive compounds and antioxidant activity during in vitro digestion. The research material was the wheat bread baked with spray dried microcapsules of hawthorn bark, soybeans and onion husks in maltodextrin or inulin carriers. The addition of plant extracts resulted in the presence of phenolic compounds in the wheat bread, and its antioxidant activity significantly increased. There was no significant difference in antioxidant activity between breads containing microcapsules with different carriers. During in vitro digestion, procyanidins and isoflavones in bread were more resistant to the digestive processes than other compounds. The antioxidant activity during simulated digestion was the highest at the stage of gastric digestion, and its value depended on the extract used and the analytical method applied.     

Precision and control in polymer synthesis why it's important and some recent examples of how to do it

This paper discusses some of the reasons why precision and control in polymer synthesis is of importance. By way of illustration it describes in outline recent results from the authors' laboratories in three areas. Namely; the controlled syntheses of poly(arylene vinylene)s and the influence of cis/trans vinylene content on luminescence in such polymers; the living polymerisation of highly functionalised polymers in water and the regulation of the crystallisation of calcium carbonate from water by the resultant well-defined water soluble polymers; and a simple route to hyperbranched polymers and the influence of the structure and topology of the products on solution properties. In each case the influence of control of architecture on properties will be discussed.     

The Bending-Gradient Theory for Thick Plates: Existence and Uniqueness Results

This paper is devoted to the mathematical justification of the Bending-Gradient theory which is considered as the extension of the Reissner-Mindlin theory (or the First Order Shear Deformation Theory) to heterogeneous plates. In order to rigorously assess the well-posedness of the Bending-Gradient problems, we first assume that the compliance tensor related to the generalized shear force is positive definite. We define the functional spaces to which the variables of the theory belong, then state and prove the existence and uniqueness theorems of solutions of the Bending-Gradient problems for clamped and free plates, as well as for simply supported plates. The obtained results are afterward extended to the general case, i.e., when the compliance tensor related to generalized shear forces is not definite.     

Complexation of aminoglutethimide with native and modified cyclodextrins

Complexations of R(+) and RS(+/?)aminoglutethimide (AGT), the drug used in a treatment of breast and prostate cancer with native and modified cyclodextrins (α‐CD, β‐CD, γ‐CD, 2,6‐di‐O‐methyl‐β‐CD (DM‐β‐CD), 2,3,6‐tri‐O‐methyl‐β‐CD (TM‐β‐CD) and carboxymethyl‐β‐CD (CM‐β‐CD)) were studied. The stability constants were determined with UV–Vis spectrophotometric method at pH 9.0. The NMR data obtained for TM‐β‐CD suggest that the complexation of AGT is possible from both sides of CD molecule. This was confirmed by molecular dynamic simulations. Copyright © 2009 John Wiley & Sons, Ltd.