Structure prediction of subtilisin BPN' mutants using molecular dynamics methods

In this paper we describe the achievements and pitfalls encounteredin doing structure predictions of protein mutants using moleculardynamics simulation techniques in which properties of atomsare slowly changed as a function of time. Basically the methodconsists of a thermodynamic integration (slow growth) calculationused for free energy determination, but aimed at structure prediction;this allows for a fast determination of the mutant structure.We compared the calculated structure of the mutants Met222Ala,Met222Phe and Met222Gln of subtilisin BPN' with the respectiveX-ray structures and found good agreement between predictedand X-ray structure. The conformation of the residue subjectto the mutation is relatively easy to predict and is mainlydetermined by packing criteria. When the side chain has polargroups its exact orientation may pose problems; long-range Coulombinteractions may generate a polarization feedback involvingsystem relaxation times beyond the simulation time. Changesinduced in the environment are harder to predict using thismethod. In particular, rearrangement of the hydration structurewas difficult to predict correctly, probably because of thelong relaxation times. In all conversions made the changes observedin the environment were found to be history-dependent and inparticular the hydrogen bonding patterns provided evidence formetastable substates. In all cases the structure predicted wascompared with available kinetic data and the reduced activitycould be explained in terms of changes in the configurationof the active site.     

Real-time control of power systems using nodal prices

This article presents a novel control scheme for achieving optimal power balancing and congestion management in electrical power systems via nodal prices. We develop a dynamic controller that guarantees economically optimal steady-state operation while respecting all line flow constraints in steady-state. A benchmark example illustrates the effectiveness of the proposed control scheme.     

Growth and adhesion of hot filament chemical vapor deposited diamond coatings on surface modified high speed steel

Diamond coatings were deposited by hot filament chemical vapor deposition on high speed steel substrates. Iron boride diffusion barrier and WC–Co layers were used as interlayers. At high deposition pressure, the quality of the diamond deposits is poor due to the extensive formation of graphitic deposits. At low pressure, diamond films of better quality were obtained, but their adhesion to the substrate was insufficient. A two-step deposition process at low pressure was developed. In a first deposition step performed at high methane percentage, a high nucleation density was achieved. In a second deposition step, the methane percentage was reduced to achieve continuous, dense, and adherent diamond layers on borided or WC–Co coated high speed steel substrates. Adhesion of these diamond layers on the surface modified high speed steel substrates was tested based on reciprocating sliding tests.     

High density hydrophilic and hydrophobic brush coatings using a polymeric primer layer

Polymer brush coatings, consisting of polymer chains covalently attached to a surface and being less than a hundred nanometer thick, allow the creation of functional surfaces without altering the inherent bulk properties or appearance of a product. Surface properties depend on the type and length of the polymer used, as well as on the grafting density of the polymer brush. By making use of a polymeric primer layer that is covalently linked to the substrate and creates a uniform and highly functionalized surface, polymer brush coatings with high grafting densities can be created. In this paper we report the preparation of hydrophilic as well as hydrophobic brush coatings on different substrates through the use of a poly(acrylic acid) primer layer. In addition, hydrophilic poly(ethylene glycol) brush coatings thus produced were shown to decrease adhesion of marine bacteria.     

Effects of germination on the activities of amylases and phenolic enzymes in sorghum varieties grouped according to food end‐use properties

Fifty sorghum varieties were screened to determine the effects of germination on levels of starch, α‐amylase, β‐amylase, phenylalanine ammonia lyase (PAL), peroxidase (POX) and polyphenol oxidase (PPO). Germination decreased starch content, with amylose being more degraded than amylopectin. In germinated grain, α‐amylase activity increased several‐fold in all varieties, whereas β‐amylase activity did not increase uniformly and even decreased in some varieties. Activity of the key enzyme in phenolic biosynthesis, PAL, was detected in only half of the varieties before germination but in all of them after germination. PPO was not activated in germinated sorghum grains, whereas POX activity increased up to tenfold in some varieties. Zymography revealed that germination induced de novo synthesis of several POX isoenzymes, among which an anionic POX isoenzyme (pI 3.1) was ubiquitously present. Amylase and phenolic enzyme activities could be correlated with grain and plant agronomic characteristics. The use of sorghum varieties for local dishes such as ‘tô’, ‘dolo’, couscous and thin porridge could be correlated with amylase and phenolic enzyme activities and the contents of their substrates. The biochemical constituents determined are useful markers for selection of varieties for food utilisation with special emphasis on infant porridges. Copyright © 2006 Society of Chemical Industry     

Intramolecular crosslinking of poly(vinyl alcohol)

Poly(vinyl alcohol) is crosslinked in dilute solution (c=0.1 wt%) with glutaraldehyde. The reaction product is characterized by viscometry and gel permeation chromatography (g.p.c.). The intrinsic viscosity decreases with increasing degree of crosslinking and does not depend on temperature. G.p.c. reveals that the reaction product is not homogeneous, but consists of a mixture of particles with different sizes, possibly both intra- and intermolecularly crosslinked molecules. The intramolecularly crosslinked molecules are smaller in size than the initial polymer molecules and their size depends on the degree of crosslinking. They possess a narrow particle size distribution even if the initial polymer sample had a broad molecular weight distribution.     

The concept of an endurance limit for adhesive joints

The effect of cyclic stressing on the strength of single lap adhesive joints has been studied and a considerable reduction in strength observed when the maximum stress exceeds about 40% of the ultimate tensile strength, but whether or not a true endurance limit exists is not proven. Fallacies are shown in some of the techniques which have been proposed for studying the fatigue behaviour of adhesive joints.     

Influence of Dye Aggregation on Photosensitized Hole Injection into Anthracene Crystals from Langmuir-Blodgett Monolayers Containing Cyanine Dyes

Monolayers containing cyanine dyes can be transferred to anthracene crystals and are able to inject holes into the crystal upon excitation. At low dye coverages only the dye monomer injects holes while at higher coverages energy transfer to aggregates is the most important decay process of an excited dye monomer. These aggregates are also able to inject holes but with a more than ten times smaller efficiency. The occurrence of dye aggregates is confirmed by the absorption spectra of the monolayers. In this system non-geminate recombination remains an unimportant pathway even at high dye coverages.