Physicochemical Methods for Prediction of Functional Information for Proteins

Structural genomics initiatives are determining thousands of new protein structures. Many of these structures are of unknown function, and computational methods for the rapid determination of functional information from protein structure are needed. We present details of how functional information is obtained from the structure using THEMATICS (Theoretical Microscopic Titration Curves). THEMATICS is a computational procedure that gives information about chemical reactivity, based on solution of the Poisson-Boltzmann equations for the electrical potential function. We show how anomalies in predicted titration curves are established. We show further that when residues with anomalous predicted titration curves form a cluster in physical space, these residues tend to be very highly conserved across species and such clusters are reliable predictors of the active site. Results are given for ten enzymes; detailed results are shown for the enzymes triosephosphate isomerase (from chicken), 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase (from E. coli), and papain (from papaya).     

Chaotic frequency scaling in a coupled oscillator model for free rhythmic actions

The question of how best to model rhythmic movements at self-selected amplitude-frequency combinations, and their variability, is a long-standing issue. This study presents a systematic analysis of a coupled oscillator system that has successfully accounted for the experimental result that humans' preferred oscillation frequencies closely correspond to the linear resonance frequencies of the biomechanical limb systems, a phenomenon known as resonance tuning or frequency scaling. The dynamics of the coupled oscillator model is explored by numerical integration in different areas of its parameter space, where a period doubling route to chaotic dynamics is discovered. It is shown that even in the regions of the parameter space with chaotic solutions, the model still effectively scales to the biomechanical oscillator's natural frequency. Hence, there is a solution providing for frequency scaling in the presence of chaotic variability. The implications of these results for interpreting variability as fundamentally stochastic or chaotic are discussed.     

Driving Automotive User Interface Research

Cars offer an interesting but challenging microcosm for pervasive computing research and, in particular, for interaction with pervasive computing systems. Increasingly, researchers are looking at interactive applications in the car and investigating human-car interaction from a computer science—rather than an ergonomics or mechanical engineering—perspective. This article reports on the International Conference on Automotive User Interfaces and Interactive Vehicular Applications, wherein participants shared presentations on topics such as aesthetics, user interaction and distraction, safety, and driver monitoring.     

Influence of Surface Modifications on the Spatiotemporal Microdistribution of Quantum Dots In Vivo

For biomedical applications of nanoconstructs, it is a general prerequisite to efficiently reach the desired target site. In this regard, it is crucial to determine the spatiotemporal distribution of nanomaterials at the microscopic tissue level. Therefore, the effect of different surface modifications on the distribution of microinjected quantum dots (QDs) in mouse skeletal muscle tissue has been investigated. In vivo real‐time fluorescence microscopy and particle tracking reveal that carboxyl QDs preferentially attach to components of the extracellular matrix (ECM), whereas QDs coated with polyethylene glycol (PEG) show little interaction with tissue constituents. Transmission electron microscopy elucidates that carboxyl QDs adhere to collagen fibers as well as basement membranes, a type of ECM located on the basolateral side of blood vessel walls. Moreover, carboxyl QDs have been found in endothelial junctions as well as in caveolae of endothelial cells, enabling them to translocate into the vessel lumen. The in vivo QD distribution is confirmed by in vitro experiments. The data suggest that ECM components act as a selective barrier depending on QD surface modification. For future biomedical applications, such as targeting of blood vessel walls, the findings of this study offer design criteria for nanoconstructs that meet the requirements of the respective application.     

Influence of Electron Beam Irradiation on High‐Temperature Mechanical Properties of Ethylene Vinyl Acetate/Carbon Fibers Composites

The purpose of this study was to investigate the effect of carbon fiber (CF) and electron‐beam (EB) radiation on high‐temperature mechanical properties of ethylene‐vinyl acetate (EVA). Polymer composites were prepared by mixing on a two‐roll mill. After compression molding, the samples were irradiated between 60 and 180 kGy, and dynamic mechanical analysis (DMA) was used to characterize physical properties. The effects of filler content and radiation level on the mechanical properties of EVA/CF were evaluated. The shear stress and modulus were observed to increase with increasing of the filler level. However, there was a dramatic decrease in creep compliance. It was also shown that introduction of irradiation on EVA composite increases the shear stress and the real part of the dynamic shear modulus G' due to the increase in molecular weight and cross‐linking of the polymer after irradiation. J. VINYL ADDIT. TECHNOL., 26:325–335, 2020. © 2019 Society of Plastics Engineers     

Elastic Space: Latent Formations in Fashion and Architecture

In search of an architectural response to shifting contemporary environments, the paper investigates the notion of latency in the related fields of sartorial fashion and architecture. The paper unfolds the possibility of a material and phenomenal elasticity that facilitates responsive architecture through a re-coding and re-contextualization of user, occupation and space.     

Structure–Activity Relationships of 2‐Sufonylpyrimidines as Quorum‐Sensing Inhibitors to Tackle Biofilm Formation and eDNA Release of Pseudomonas aeruginosa

Drug‐resistant Pseudomonas aeruginosa (PA) strains are on the rise, making treatment with current antibiotics ineffective. Hence, circumventing resistance or restoring the activity of antibiotics by novel approaches is of high demand. Targeting the Pseudomonas quinolone signal quorum sensing (PQS‐QS) system is an intriguing strategy to abolish PA pathogenicity without affecting the viability of the pathogen. Herein we report the structure–activity relationships of 2‐sulfonylpyrimidines, which were previously identified as dual‐target inhibitors of the PQS receptor PqsR and the PQS synthase PqsD. The SAR elucidation was guided by a combined approach using ligand efficiency and ligand lipophilicity efficiency to select the most promising compounds. In addition, the most effective inhibitors were rationally modified by the guidance of QSAR using Hansch analyses. Finally, these inhibitors showed the capacity to decrease biofilm mass and extracellular DNA, which are important determinants for antibiotic resistance.     

Windshield recycling focused on effective separation of PVB sheet

The study is focused on windshield recycling process resulting in poly(vinyl butyral) (PVB) sheets with very low amout of remain glass particles. PVB sheets were obtained from worldwide manufacturer DuPont and then they were laminated by standard autoclaving process. One sample of PVB sheet was modified by multi‐functional organic acid in order to compare various levels of adhesion. Three‐stage technology was proposed for recycling PVB sheets. In the first‐stage laminated safety glass was mechanically cracked. In the second‐stage the adhesion reduction to minimal degree was followed by chemical‐physical assisted separation. It causes self‐release of the glass out of the PVB sheet. The third‐stage was mechanical peeling of the remaining glass from the PVB sheet which completed the recycling process. The optimal process conditions for the most effective delamination process were found. Delamination technology produces PVB sheet with minimal residual glass content (up to 300 ppm) and minimal change in PVB sheet properties. Described recycling technology is ecologically friendly (the effluent is fully recyclable as well) and could reduce the worldwide problem with windshield waste disposal. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014 , 131, 39879.