Solvent interactions with n ring systems in proteins

The interaction of water molecules with apolar amino acids isan important aspect of the hydrophobic effect and hence of proteinfolding. Our distributed multipole electrostatic model for waterinteracting with phenylalanine dipeptides shows that minimumenergy sites exist above the aromatic ring such that a solventmolecule can interact with the electrons, but only when thissite is not blocked by mainchain atoms or disturbed by main-chainpolar atoms. This is consistent with the experimental evidenceof others that water can hydrogen bond to aromatic n electrons.In contrast, our analysis of solvent interactions with phenylalanineresidues based on 48 high-resolution, well-refined protein structuresshows that the dominant interaction of solvent molecules iswith the edge of the ring and not with the 7i electrons. Asthe faces of phenylalanine rings tend to be buried, and solventinteractions with neighbouring polar atoms are more favourable,the interaction of water molecules with the faces of aromatic rings appears not to occur frequently in proteins     

New approach for optimizing the interpretation and representation of the degree of historical-archaeological evidence in the virtual reconstructions

Virtual Reality - Virtual reconstruction is defined as the visual recovery of a building or object through the creation of a three-dimensional model of the asset to be reconstructed, in a...     

Adherence rates to ferric citrate as compared to active control in patients with end stage kidney disease on dialysis

Introduction: Oral phosphate binders are the main stay of treatment of hyperphosphatemia. Adherence rates to ferric citrate, a recently approved phosphate binder, are unknown. Methods: We conducted a post‐hoc analysis to evaluate whether adherence rates were different for ferric citrate vs. active control in 412 subjects with end stage kidney disease (ESKD) who were randomized to ferric citrate vs. active control (sevelamer carbonate and/or calcium acetate). Adherence was defined as percent of actual number of pills taken to total number of pills prescribed. Findings: There were no significant differences in baseline characteristics including gender, race/ethnicity, and age between the ferric citrate and active control groups. Baseline phosphorus, calcium, and parathyroid hormone levels were similar. Mean (SD) adherence was 81.4% (17.4) and 81.7% (15.9) in the ferric citrate and active control groups, respectively (P = 0.88). Adherence remained similar between both groups after adjusting for gender, race/ethnicity, age, cardiovascular disease (CVD), and diabetic nephropathy (mean [95% CI]: 81.4% [78.2, 84.6] and 81.5% [77.7, 85.2] for ferric citrate and active control, respectively). Gender, race/ethnicity, age, and diagnosis of diabetic nephropathy did not influence adherence to the prescribed phosphate binder. Subjects with CVD had lower adherence rates to phosphate binder; this was significant only in the active control group. Discussion: Adherence rates to the phosphate binder, ferric citrate, were similar to adherence rates to active control. Similar adherence rates to ferric citrate are notable since tolerance to active control was an entry criteria and the study was open label. Gender, race/ethnicity, nor age influenced adherence.     

Boundary Spanning and Engineering: A Qualitative Systematic Review

Background

Engineers are often expected to span organizational, cultural, stakeholder, geographic, temporal, and other boundaries. Yet, few studies on boundary spanning have appeared in the engineering education literature, suggesting the need for improved theoretical and conceptual foundations to guide empirical studies of boundary spanning in engineering.

Purpose

To develop a more comprehensive understanding of boundary spanning, this study addresses five research questions: (a) What types of boundaries have been identified as topics of interest? (b) How are boundary spanners and boundary spanning defined? (c) What types of activities and behaviors comprise or have been linked to boundary spanning? (d) What individual competencies and characteristics have been proposed or studied as important for boundary spanning? and (e) What boundary spanning themes are most prominent in studies of engineers and other technical professionals?

Scope/Method

Using a qualitative systematic review process, we identified and analyzed 72 scholarly papers from multiple disciplines. Multiple reviewers coded each paper using a hybrid deductive‐inductive content analysis process to identify key themes related to boundary spanning.

Conclusions

The analysis resulted in a framework consisting of six boundary types, three types of roles and definitions, and five types of activities. Discussion of boundary spanning competencies was limited in the collected works, and only seven papers exclusively focused on engineers. We conclude by proposing boundary spanning as an important meta‐attribute for engineers and a promising lens for investigating engineering practice. We also relate our findings to the engineering education literature and suggest directions for future research.     

Virtual worlds as knowledge management platform – a practice‐perspective

Virtual worlds, as electronic environments where individuals can interact in a realistic manner in form of avatars, are increasingly used by gamers, consumers and employees. Therefore, they provide opportunities for reinventing business processes. Especially, effective knowledge management (KM) requires the use of appropriate information and communication technology (ICT) as well as social interaction. Emerging virtual worlds enable new ways to support knowledge and knowing processes because these virtual environments consider social aspects that are necessary for knowledge creating and knowledge sharing processes. Thus, collaboration in virtual worlds resembles real‐life activities. In this paper, we shed light on the use of Second Life (SL) as a KM platform in a real‐life setting. To explore the potential and current usage of virtual worlds for knowledge and knowing activities, we conducted a qualitative study at IBM. We interviewed IBM employees belonging to a special workgroup called ‘Web 2.0/virtual worlds’ in order to gain experience in generating and exchanging knowledge by virtually collaborating and interacting. Our results show that virtual worlds – if they are able to overcome problems like platform stability, user interface or security issues – bear the potential to serve as a KM platform. They facilitate global and simultaneous interaction, create a common context for collaboration, combine different tools for communication and enhance knowledge and knowing processes.     

A CSP model for simple non-reversible and parallel repair plans

This work presents a constraint satisfaction problem (CSP) model for the planning and scheduling of disassembly and assembly tasks when repairing or substituting faulty parts. The problem involves not only the ordering of assembly and disassembly tasks, but also the selection of them from a set of alternatives. The goal of the plan is the minimization of the total repairing time, and the model considers, apart from the durations and resources used for the assembly and disassembly tasks, the necessary delays due to the change of configuration in the machines, and to the transportation of intermediate subassemblies between different machines. The problem considers that sub-assemblies that do not contain the faulty part are nor further disassembled, but allows non-reversible and parallel repair plans. The set of all feasible repair plans are represented by an extended And/Or graph. This extended representation embodies all of the constraints of the problem, such as temporal and resource constraints and those related to the selection of tasks for obtaining a correct plan.     

A proposal for student modeling based on ontologies and diagnosis rules

The advances in the educational field and the high complexity of student modeling have provoked it to be one of the aspects more investigated in Intelligent Tutoring Systems (ITSs). The Student Models (SMs) should not only represent the student’s knowledge, but rather they should reflect, as faithfully as possible, the student’s reasoning process. To facilitate this goal, in this article a new approach to student modeling is proposed that benefits from the advantages of Ontological Engineering, advancing in the pursue of a more granular and complete knowledge representation. It’s focused, mainly, on the SM cognitive diagnosis process, and we present a method providing a rich diagnosis about the student’s knowledge state – especially, about the state of learning objectives reached or not. The main goal is to achieve SMs with a good adaptability to the student’s features and a high flexibility for its integration in varied ITSs.     

Comparing sensitivities of differently oriented multi-walled carbon nanotubes integrated on silicon wafer for electrochemical biosensors

In this study, we report on multi-walled carbon nanotubes fabricated on silicon substrate with four different orientations via chemical vapor deposition. It is well-known that chemical treatments improve the nanotube electrochemical reactivity by creating edge-like defects on their exposed sidewalls. Before use, we performed an acid treatment on carbon nanotubes. To prove the effect of the treatment on these nanostructured electrodes, contact angles were measured. Then, sensitivities and detection limits were evaluated performing cyclic voltammetry. Two target molecules were used: potassium ferricyanide, an inorganic electroactive molecule, and hydrogen peroxide that is a product of reactions catalyzed by many enzymes, such as oxidases and peroxidases. Carbon nanotubes with tilted tips become hydrophilic after the treatment showing a contact angle of 22° ± 2°. This kind of electrode has shown also the best electrochemical performance. Sensitivity and detection limit values are 110.0 ± 0.5 μA/(mM cm²) and 8 μM for potassium ferricyanide solutions and 16.4 ± 0.1 μA/(mM cm²) and 24 μM using hydrogen peroxide as target compound. Considering the results of wettability and voltammetric measurements, nanotubes with tilted tips-based electrodes are found to be the most promising for future biosensing applications.     

A new data fusion model for high spatial- and temporal-resolution mapping of forest disturbance based on Landsat and MODIS

Investigating the temporal and spatial pattern of landscape disturbances is an important requirement for modeling ecosystem characteristics, including understanding changes in the terrestrial carbon cycle or mapping the quality and abundance of wildlife habitats. Data from the Landsat series of satellites have been successfully applied to map a range of biophysical vegetation parameters at a 30 m spatial resolution; the Landsat 16 day revisit cycle, however, which is often extended due to cloud cover, can be a major obstacle for monitoring short term disturbances and changes in vegetation characteristics through time.The development of data fusion techniques has helped to improve the temporal resolution of fine spatial resolution data by blending observations from sensors with differing spatial and temporal characteristics. This study introduces a new data fusion model for producing synthetic imagery and the detection of changes termed Spatial Temporal Adaptive Algorithm for mapping Reflectance Change (STAARCH). The algorithm is designed to detect changes in reflectance, denoting disturbance, using Tasseled Cap transformations of both Landsat TM/ETM and MODIS reflectance data. The algorithm has been tested over a 185 × 185 km study area in west-central Alberta, Canada. Results show that STAARCH was able to identify spatial and temporal changes in the landscape with a high level of detail. The spatial accuracy of the disturbed area was 93% when compared to the validation data set, while temporal changes in the landscape were correctly estimated for 87% to 89% of instances for the total disturbed area. The change sequence derived from STAARCH was also used to produce synthetic Landsat images for the study period for each available date of MODIS imagery. Comparison to existing Landsat observations showed that the change sequence derived from STAARCH helped to improve the prediction results when compared to previously published data fusion techniques.