Facet selectivity in gold binding peptides: exploiting interfacial water structure

Peptide sequences that can discriminate between gold facets under aqueous conditions offer a promising route to control the growth and organisation of biomimetically-synthesised gold nanoparticles. Knowledge of the interplay between sequence, conformations and interfacial properties is essential for predictable manipulation of these biointerfaces, but the structural connections between a given peptide sequence and its binding affinity remain unclear, impeding practical advances in the field. These structural insights, at atomic-scale resolution, are not easily accessed with experimental approaches, but can be delivered via molecular simulation. A current unmet challenge lies in forging links between predicted adsorption free energies derived from enhanced sampling simulations with the conformational ensemble of the peptide and the water structure at the surface. To meet this challenge, here we use an in situ combination of Replica Exchange with Solute Tempering with Metadynamics simulations to predict the adsorption free energy of a gold-binding peptide sequence, AuBP1, at the aqueous Au(111), Au(100)(1 × 1) and Au(100)(5 × 1) interfaces. We find adsorption to the Au(111) surface is stronger than to Au(100), irrespective of the reconstruction status of the latter. Our predicted free energies agree with experiment, and correlate with trends in interfacial water structuring. For gold, surface hydration is predicted as a chief determining factor in peptide–surface recognition. Our findings can be used to suggest how shaped seed-nanocrystals of Au, in partnership with AuBP1, could be used to control AuNP nanoparticle morphology.     

Condition Monitoring of Ground Anchorages by Dynamic Impulses: GRANIT System

The GRANIT system operates by applying an impulse of known force by means of an impact device that is attached to the tendon of the anchorage. The vibration response signals resulting from this impulse are complex in nature and require analysis to be undertaken in order to extract information from the vibrational response signatures that is relevant to the condition of the anchorage. In the system, the complicated relationship that exists between characteristics of an anchorage and its response to an impulse is identified and learned by a novel artificial intelligence network based on artificial intelligence techniques.The results presented in this paper demonstrate the potential of the GRANIT system to diagnose the integrity of ground anchorages at a site near Stone, England, by using a trained neural network capable of diagnosing the post-tension level of the anchorage. This neural network was used for the diagnosis of load in a second ground anchorage adjacent to the original anchorage used for the training of the neural network. Further tests were taken with a different anchor head configuration of the anchorage and a different relationship between the signature response of the anchorage to an applied impulse and its post-tension level was found.Problems encountered during the diagnosis of this second set of test signatures by the trained neural network are investigated with the use of a lumped parameter dynamic model. This model is able to identify the parameters in the anchorage system that affect this change in response signature. The results from the investigation lead to a new form of classification for the installed anchorages, based on their anchor head configuration.Laboratory strand anchorage tests were undertaken in order to compare with and validate the results obtained from the field tests and the lumped parameter dynamic model.     

Preparation and structure elucidation of 1,6,9,13‐tetraoxadispiro(4.2.4.2)tetradecane

The tricyclic title compound, a symmetrical dispiro oxygen heterocycle, was isolated as a byproduct in the hydrogenation of furfuryl alcohol in the presence of hydrochloric acid. NMR studies and single crystal X‐ray analysis have established the relative stereochemistry of the two ketal carbons. Formation of the observed trans stereoisomer under equilibrating conditions is attributed to the anomeric effect.     

The nature of lignin from steam explosion/enzymatic hydrolysis of softwood

Effective utilization of the lignin by-product is a prerequisite to the commercial viability of ethanol production from softwood wastes using a steam explosion (SE)/enzymatic hydrolysis (EH)/fermentation process. Changes in the chemical composition of Douglas fir wood on SO₂-catalyzed SE followed by EH were assessed using conventional analytical methods and new halogen-probetechniques. A significant solubilization of hemicelluloses was observed in the SE stage, the severity of which affected subsequent fermentation of cellulose and sorption of enzymes. SE of softwood resulted in dramatic changes in the chemical structure of lignin in the residual material involving chemical reactions via the benzyl cation. This leads to a more condensed lignin with partly blocked α-reaction centres. Possible uses for this lignin are discussed.     

Effect of laser irradiation of C-V characteristics of electrodeposited Ag/Tl-2223/CdSe hetero-nanostructures

One of the innovative technological directions for the high-temperature superconductors has been persued by fabricating the heteroepitaxial multilayer structures such as superconductor-semiconductor heterostructures. In the present investigation, metal/superconductor/semiconductor (Ag/Tl-2223/CdSe) hetero-nanostructures have successfully been fabricated using dc electrodeposition technique and were characterized by X-ray diffraction (XRD), full-width at half-maximum (FWHM) and scanning electron microscopy (SEM) studies. The measurement of junction capacitance as a function of biasing voltage was used for the estimation of junction built-in-potential (V _D) and to study the charge distribution in a heterojunction. The Mott-Schottky plots were measured for each junction in dark and under the photo-irradiation. The effect of laser irradiation on C-V characteristics of hetero-nanostructure has been studied.     

Studies on photoinduced effects in pulse-electrodeposited Ag/Hg-1212/CdSe hetero-nanostructures

Metal/superconductor/semiconductor (Ag/Hg-1212/CdSe) hetero-nanostructures have been fabricated using pulse-electrodeposition technique and are characterized by X-ray diffraction (XRD), full-width at half-maximum (FWHM) and scanning electron microscopy (SEM) studies. The junction capacitance of Ag/Hg-1212, Hg-1212/CdSe and Ag/Hg-1212/CdSe heterojunctions is measured in dark and under laser irradiation at room temperature. The nature of the junction formed and built-in-junction potentials were determined. The increase in carrier concentration across the junction due to photo-irradiation has been observed.     

Partitioning linear spaces into complete quadrilaterals andN-gons

In this paper we find the set of integers for which there exists a linear space having all lines of degree four with the property that the set of lines can be partitioned into the classical configurations: complete quadrilaterals, triangles and 4-gons.     

Embedding edge-colorings into 2-edge-connected k-factorizations of kkn+1

In this paper we use the Hilton method of amalgamations to give a different proof of a theorem of Nash-Williams that finds necessary and sufficient conditions for the embedding of an edge-colored K_v into an edge-colored K_v in which the edges of each color induce a 2-edge-connected k-factor. © 1995 John Wiley & Sons, Inc.