Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Unreliable numbers: error and harm induced by bad design can be reduced by better design

Number entry is a ubiquitous activity and is often performed in safety- and mission-critical procedures, such as healthcare, science, finance, aviation and in many other areas. We show that Monte Carlo methods can quickly and easily compare the reliability of different number entry systems. A surprising finding is that many common, widely used systems are defective, and induce unnecessary human error. We show that Monte Carlo methods enable designers to explore the implications of normal and unexpected operator behaviour, and to design systems to be more resilient to use error. We demonstrate novel designs with improved resilience, implying that the common problems identified and the errors they induce are avoidable.     

Reality-based interaction affecting mental workload in virtual reality mental arithmetic training

ABSTRACT

The concept of digital game-based learning (DGBL) evolves rapidly together with technological enhancements of virtual reality (VR) and smart phones. However, the mental workload (MWL) that VR-training applications demand and motivational qualities originating from user experience (UX) should be identified in order to create effective and enjoyable training/learning challenges that fit with individual users’ capabilities. This study examined the effects of reality-based interaction (RBI) and VR on measures of student motivation and MWL, in a mental arithmetic game for secondary school pupils. In a randomised controlled trial with sixty school children, a mental arithmetic game was tested with three different interaction and two different presentation methods – VR RBI, VR head-mounted-display tapping and tablet flick-gesture. Results found a significant effect of RBI on MWL but no differences in enjoyment of training were found between VR-experience and tablet training-experience. In fact, adding the gaming-context to the mental arithmetic task created an enjoyable, motivating experience regardless of presentation or interaction-style.     

Chromium evaporation and oxidation characteristics of alumina-forming austenitic stainless steels for balance of plant applications in solid oxide fuel cells

The chromium (Cr) evaporation behavior of several different types of iron (Fe)-based AFA alloys and benchmark Cr₂O₃-forming Fe-based 310 and Ni-based 625 alloys was investigated for 500 h exposures at 800 °C to 900 °C in air with 10% H₂O. The Cr evaporation rates from alumina-forming austenitic (AFA) alloys were ~5 to 35 times lower than that of the Cr₂O₃-forming alloys depending on alloy and temperature. The Cr evaporation behavior was correlated with extensive characterization of the chemistry and microstructure of the oxide scales, which also revealed a degree of quartz tube Si contamination during the test. Long-term oxidation kinetics were also assessed at 800 to 1000 °C for up to 10,000 h in air with 10% H₂O to provide further guidance for SOFC BOP component alloy selection.     

Pilot Plant Study of Simultaneous Sewage Sludge Digestion and Metal Leaching

This research is related to a preindustrial pilot scale study of the performance of the simultaneous sewage sludge digestion and metal leaching (SSDML) process for decontamination and stabilization of sewage sludge. Ten batch tests were carried out in two 4?m3 bioreactors under various conditions of operation. Results indicated that the addition of 1.0 to 1.5?g?S0/L, which is the equivalent of approximately 30 to 50?kg?S0 per tons dry sludge, is sufficient to obtain conditions of acidity (pH<2.5) and oxido-reduction potential greater than 500 mV necessary for an effective solubilization of toxic metals. The final average of metal solubilization in the output sludge during the SSDML process varied in the following ranges: 25–78% Cd, 9–32% Cr, 48–100% Cu, 77–99% Mn, 15–53% Ni, 12–47% Pb, and 66–100% Zn. The N, P, and K contents were also preserved in the decontaminated sludge. Moreover, the use of low concentrations of elemental sulfur makes it possible to obtain decontaminated sludge with a low total sulfur content (1.4–1.5% S) compatible with agricultural use. The suspended solids removal calculated for the SSDML process was slightly lower, (2.5±0.4)% volatile suspended solids per day, than those reached using standard aerobic digestion. Finally, the SSDML process was found to be effective in removing bad odors and in the destruction (99–100%) of indicator bacteria.     

ENHANCING THE CREATIVITY OF REENGINEERING Techniques for Making IS More Creative

Industries in the US continue to lose ground in international competition. If IS is to help change that trend, it will have to become more creative. Creativity improvement programs are being introduced in other areas of the company— now is the time for IS organizations to follow suit.