A parallel Monte Carlo search algorithm for the conformational analysis of polypeptides

In recent years several approaches have been proposed to overcome the multiple-minima problem associated with nonlinear optimization techniques used in the analysis of molecular conformations. One such technique based on a parallel Monte Carlo search algorithm is analyzed. Experiments on the Intel iPSC/2 confirm that the attainable parallelism is limited by the underlying acceptance rate in the Monte Carlo search. It is proposed that optimal performance can be achieved in combination with vector processing. Tests on both the IBM 3090 and Intel iPSC/2-VX indicate that vector performance is related to molecule size and vector pipeline latency.     

Calculated hardenability for improved consistency of properties in heat treatable engineering steels

Hardenability is one of the most important parameters controlling the heat treated properties of engineering steels. It affects the consistency of response for microstructure, hardness, strength, toughness, and dimensional change (distortion). This study illustrates that a major benefit of controlling hardenability is improving the consistency of dimensional distortion resulting from heat treatment. To facilitate the supply of steels to hardenability limits, especially restricted hardenability, a new technique was developed for the prediction of Jominy hardenability from chemical composition. The technique, termed the “Database Method,” uses measured Jominy hardenability and chemical composition data, contained in a database, to calculate the hardenability for a query composition. Using up to ten known steels, selected from the database with compositions closely matching that of the query steel, a small adjustment is made to the measured hardenability of each known steel allowing for the small difference in composition between the query and chosen steel. The final calculated result for the query steel is taken as the average of the various estimates. The basis of the Database Method is explained, and the advantages are illustrated for selecting engineering grades.     

Effects of Composition and Environment on the Fracture of Fluoride Glasses

Indentation-crack-length procedures were used to determine the critical fracture toughness (K_IC) and the sensitivity to environmentally enhanced crack growth in heavy-metal fluoride glasses of varying chemical composition. The data show that while K_IC was more or less invariant with composition, some glasses were more susceptible to subcritical crack growth than others. The results are interpreted in terms of existing crack-growth models. A technique for predicting K_IC from fundamental atomic bonding and crystal-structure data for these glasses is discussed.     

The synthesis and application of some aziridinyl disperse dyes

The aziridinyl group has been introduced as a terminal substituent into a series of monoazo disperse dyes; the dyes absorb hypsochromically in comparison with their counterparts containing larger terminal ring systems. When applied from aqueous dyebaths the dyes exhibit higher wash fastness on nylon 6.6 and diacetate fibres than conventional dispersedyes of similar structure and relative molecular mass. On polyester and triacetate fibresthe aziridinyl dyes display similar wash fastness to conventional dyes. Dye polymerisation and/or covalent fixation may account for the observed high fastness of the dyes on diacetate and nylon fibres. With the exception of nylon 6.6, the aziridinyl dyes display lower light fastness than conventional disperse dyes on the fibres studied, this being attributable to the greater susceptibility of the aziridinyl dyes to oxidative rather than reductive photodegradation.     

Fatty acid selectivity of lipases: Erucic acid from rapeseed oil

The fatty acid selectivity of several commercial lipases was evaluated in the hydrolysis of high-erucic acid rapeseed oil (HEARO). The lipase ofPseudomonas cepacia catalyzed virtually complete hydrolysis of the oil (94–97%), while that ofGeotrichum candidum discriminated strongly against erucic acid, especially in esterification. A two-step process is suggested for obtaining a highly enriched erucic acid in which theG. candidum lipase is employed to selectively esterify the fatty acid residues of unsaturated C-18, and shorter chain acids, from a mixture of HEARO fatty acids obtained from total hydrolysis of the oil withP. cepacia lipase.     

Context matters: The structure of task goals affects accuracy in multiple-target visual search

Career visual searchers such as radiologists and airport security screeners strive to conduct accurate visual searches, but despite extensive training, errors still occur. A key difference between searches in radiology and airport security is the structure of the search task: Radiologists typically scan a certain number of medical images (fixed objective), and airport security screeners typically search X-rays for a specified time period (fixed duration). Might these structural differences affect accuracy? We compared performance on a search task administered either under constraints that approximated radiology or airport security. Some displays contained more than one target because the presence of multiple targets is an established source of errors for career searchers, and accuracy for additional targets tends to be especially sensitive to contextual conditions. Results indicate that participants searching within the fixed objective framework produced more multiple-target search errors; thus, adopting a fixed duration framework could improve accuracy for career searchers.     

Automatic annotation of tennis games: An integration of audio,vision, and learning

Fully automatic annotation of tennis game using broadcast video is a task with a great potential but with enormous challenges. In this paper we describe our approach to this task, which integrates computer vision, machine listening, and machine learning. At the low level processing, we improve upon our previously proposed state-of-the-art tennis ball tracking algorithm and employ audio signal processing techniques to detect key events and construct features for classifying the events. At high level analysis, we model event classification as a sequence labelling problem, and investigate four machine learning techniques using simulated event sequences. Finally, we evaluate our proposed approach on three real world tennis games, and discuss the interplay between audio, vision and learning. To the best of our knowledge, our system is the only one that can annotate tennis game at such a detailed level.     

Engineering plastics from lignin. XV. Polyurethane films from chain-extended hydroxypropyl lignin

A series of polyurethane (PU) films was prepared from chain-extended hydroxypropyl lignins (CEHPL). In appearance, these films ranged from brittle and dark brown to rubbery and bronze. The thermal, mechanical, and network properties of these PUs were investigated by DMTA and DSC analysis. All films exhibited single T_g's which varied between ?53° and 101°C, depending on lignin content. From swelling experiments, molecular weight between crosslinks (M _c) was determined and found to vary over 2.5 orders of magnitude. The M _c's were related to the change in T_g that accompanied network formation. Stress–strain experiments showed a variation in Young's modulus between 7 and 1300 MPa. Most of the variation in material properties was related to lignin content and to a lesser extent to diisocyanate type, hexamethylene diisocyanate, or toluene diisocyanate. The source of the CEHPL had no effect on the observed properties. From these results it was concluded that the properties of PUs can be controlled and engineered for a wide variety of practical uses.