PDB-Explorer: a web-based interactive map of the protein data bank in shape space

Background The RCSB Protein Data Bank (PDB) provides public access to experimentally determined 3D-structures of biological macromolecules (proteins, peptides and nucleic acids). While various tools are available to explore the PDB, options to access the global structural diversity of the entire PDB and to perceive relationships between PDB structures remain very limited. Methods A 136-dimensional atom pair 3D-fingerprint for proteins (3DP) counting categorized atom pairs at increasing through-space distances was designed to represent the molecular shape of PDB-entries. Nearest neighbor searches examples were reported exemplifying the ability of 3DP-similarity to identify closely related biomolecules from small peptides to enzyme and large multiprotein complexes such as virus particles. The principle component analysis was used to obtain the visualization of PDB in 3DP-space. Results The 3DP property space groups proteins and protein assemblies according to their 3D-shape similarity, yet shows exquisite ability to distinguish between closely related structures. An interactive website called PDB-Explorer is presented featuring a color-coded interactive map of PDB in 3DP-space. Each pixel of the map contains one or more PDB-entries which are directly visualized as ribbon diagrams when the pixel is selected. The PDB-Explorer website allows performing 3DP-nearest neighbor searches of any PDB-entry or of any structure uploaded as protein-type PDB file. All functionalities on the website are implemented in JavaScript in a platform-independent manner and draw data from a server that is updated daily with the latest PDB additions, ensuring complete and up-to-date coverage. The essentially instantaneous 3DP-similarity search with the PDB-Explorer provides results comparable to those of much slower 3D-alignment algorithms, and automatically clusters proteins from the same superfamilies in tight groups. Conclusion A chemical space classification of PDB based on molecular shape was obtained using a new atom-pair 3D-fingerprint for proteins and implemented in a web-based database exploration tool comprising an interactive color-coded map of the PDB chemical space and a nearest neighbor search tool. The PDB-Explorer website is freely available at www.​cheminfo.​org/​pdbexplorer and represents an unprecedented opportunity to interactively visualize and explore the structural diversity of the PDB.

Improving Pediatric Basic Life Support Performance Through Blended Learning With Web-Based Virtual Patients: Randomized Controlled Trial

BACKGROUND E-learning and blended learning approaches gain more and more popularity in emergency medicine curricula. So far, little data is available on the impact of such approaches on procedural learning and skill acquisition and their comparison with traditional approaches. OBJECTIVE This study investigated the impact of a blended learning approach, including Web-based virtual patients (VPs) and standard pediatric basic life support (PBLS) training, on procedural knowledge, objective performance, and self-assessment. METHODS A total of 57 medical students were randomly assigned to an intervention group (n=30) and a control group (n=27). Both groups received paper handouts in preparation of simulation-based PBLS training. The intervention group additionally completed two Web-based VPs with embedded video clips. Measurements were taken at randomization (t0), after the preparation period (t1), and after hands-on training (t2). Clinical decision-making skills and procedural knowledge were assessed at t0 and t1. PBLS performance was scored regarding adherence to the correct algorithm, conformance to temporal demands, and the quality of procedural steps at t1 and t2. Participants' self-assessments were recorded in all three measurements. RESULTS Procedural knowledge of the intervention group was significantly superior to that of the control group at t1. At t2, the intervention group showed significantly better adherence to the algorithm and temporal demands, and better procedural quality of PBLS in objective measures than did the control group. These aspects differed between the groups even at t1 (after VPs, prior to practical training). Self-assessments differed significantly only at t1 in favor of the intervention group. CONCLUSIONS Training with VPs combined with hands-on training improves PBLS performance as judged by objective measures.

Using small area estimation and geographic information systems technology to target health services for the uninsured

The three articles that comprise this dissertation describe how small area estimation and geographic information systems (GIS) technologies can be integrated to provide useful information about the number of uninsured and where they are located. Comprehensive data about the numbers and characteristics of the uninsured are typically only available from surveys. Utilization and administrative data are poor proxies from which to develop this information. Those who cannot access services are unlikely to be fully captured, either by health care provider utilization data or by state and local administrative data. In the absence of direct measures, a well-developed estimation of the local uninsured count or rate can prove valuable when assessing the unmet health service needs of this population. However, the fact that these are “estimates” increases the chances that results will be rejected or, at best, treated with suspicion. The visual impact and spatial analysis capabilities afforded by geographic information systems (GIS) technology can strengthen the likelihood of acceptance of area estimates by those most likely to benefit from the information, including health planners and policy makers. ^ The first article describes how uninsured estimates are currently being performed in the Houston metropolitan region. It details the synthetic model used to calculate numbers and percentages of uninsured, and how the resulting estimates are integrated into a GIS. The second article compares the estimation method of the first article with one currently used by the Texas State Data Center to estimate numbers of uninsured for all Texas counties. Estimates are developed for census tracts in Harris County, using both models with the same data sets. The results are statistically compared. The third article describes a new, revised synthetic method that is being tested to provide uninsured estimates at sub-county levels for eight counties in the Houston metropolitan area. It is being designed to replicate the same categorical results provided by a current U.S. Census Bureau estimation method. The estimates calculated by this revised model are compared to the most recent U.S. Census Bureau estimates, using the same areas and population categories. ^

Air Force web-based preventive health assessement alcohol screening effectiveness using the Alcohol Use Disorders Identification Tool (AUDIT)

Alcohol consumption has a long-standing tradition in the United States Air Force (USAF). From squadron bars to officers and enlisted clubs, alcohol has been used in social settings to increase morale and also as a way to help decrease the stress of military operations. Surveys have demonstrated that the USAF has more than double the percentage of heavy drinkers than the US population. More than one-third of the Air Force reports binge drinking in the last month while only six percent of the nation reports the same consumption pattern.^ However, alcohol has a significant harmful health effect if consumed in excess. As part of an overall prevention and treatment program aimed at curbing the harmful effects of alcohol consumption, the USAF uses the Alcohol Use Disorder Identification Test (AUDIT) to screen for high-risk alcohol consumption patterns before alcohol disorder and disability occur. All Air Force active-duty members are required to complete a yearly Preventive Health Assessment questionnaire. Various health topics are included in this questionnaire including nutrition, exercise, tobacco use, family history, mental health and alcohol use. While this questionnaire has been available in a web-based format for several years, mandatory use was not implemented until 2009.^ Although the AUDIT was selected due to its effectiveness in assessing high-risk alcohol consumption in other populations, its effectiveness in the Air Force population had not been studied previously. In order to assess the sensitivity, specificity, and positive predictive value of this screening tool, the Air Force Web-based Preventive Health Assessment alcohol screening results were compared to whether any alcohol-related diagnosis was made from January 1, 2009 to March 31, 2010.^ While the AUDIT has previously been shown to have a high sensitivity and specificity, the Air Force screening values were 27.9% and 93.0% respectively. Positive predictive value was only 4.9%. With the screening statistics found, less than one-third of those having an alcohol disorder will be found with this screening tool and only 1 out of 20 Airmen who require further evaluation actually have an alcohol-related diagnosis.^

Web-based Biodiversity Citizen Science Database (assembled 2012)

The collective impact of humans on biodiversity rivals mass extinction events defining Earth's history, but does our large population also present opportunities to document and contend with this crisis? We provide the first quantitative review of biodiversity-related citizen science to determine whether data collected by these projects can be, and are currently being, effectively used in biodiversity research. We find strong evidence of the potential of citizen science: within projects we sampled (n = 388), ~1.3 million volunteers participate, contributing up to US Dollar 2.5 billion in-kind annually. These projects exceed most federally-funded studies in spatial and temporal extent, and collectively they sample a breadth of taxonomic diversity. However, only 12% of the 388 projects surveyed obviously provide data to peer-reviewed scientific articles, despite the fact that a third of these projects have verifiable, standardized data that are accessible online. Factors influencing publication included project spatial scale and longevity and having publically available data, as well as one measure of scientific rigor (taxonomic identification training). Because of the low rate at which citizen science data reach publication, the large and growing citizen science movement is likely only realizing a small portion of its potential impact on the scientific research community. Strengthening connections between professional and non-professional participants in the scientific process will enable this large data resource to be better harnessed to understand and address global change impacts on biodiversity.

Field analysis of solar PV-based collective systems for rural electrification.

This article analyses the long-term performance of collective off-grid photovoltaic (PV) systems in rural areas. The use of collective PV systems for the electrification of small medium-size villages in developing countries has increased in the recent years. They are basically set up as stand-alone installations (diesel hybrid or pure PV) with no connection with other electrical grids. Their particular conditions (isolated) and usual installation places (far from commercial/industrial centers) require an autonomous and reliable technology. Different but related factors affect their performance and the energy supply; some of them are strictly technical but others depend on external issues like the solar energy resource and users’ energy and power consumption. The work presented is based on field operation of twelve collective PV installations supplying the electricity to off-grid villages located in the province of Jujuy, Argentina. Five of them have PV generators as unique power source while other seven include the support of diesel groups. Load demand evolution, energy productivity and fuel consumption are analyzed. Besides, energy generation strategies (PV/diesel) are also discussed.

Managing Industrial Simulator Visual Databases Using Geographic Information Systems

Geographic Information Systems are developed to handle enormous volumes of data and are equipped with numerous functionalities intended to capture, store, edit, organise, process and analyse or represent the geographically referenced information. On the other hand, industrial simulators for driver training are real-time applications that require a virtual environment, either geospecific, geogeneric or a combination of the two, over which the simulation programs will be run. In the final instance, this environment constitutes a geographic location with its specific characteristics of geometry, appearance, functionality, topography, etc. The set of elements that enables the virtual simulation environment to be created and in which the simulator user can move, is usually called the Visual Database (VDB). The main idea behind the work being developed approaches a topic that is of major interest in the field of industrial training simulators, which is the problem of analysing, structuring and describing the virtual environments to be used in large driving simulators. This paper sets out a methodology that uses the capabilities and benefits of Geographic Information Systems for organising, optimising and managing the visual Database of the simulator and for generally enhancing the quality and performance of the simulator.

Performance Modeling of Fresnel-Based CPV Systems: Effects of Deformations under Real Operation Conditions

Getting a lower energy cost has always been a challenge for concentrated photovoltaic. The FK concentrator enhances the performance (efficiency, acceptance angle and manufacturing tolerances) of the conventional CPV system based on a Fresnel primary stage and a secondary lens, while keeping its simplicity and potentially low‐cost manufacturing. At the same time F‐XTP (Fresnel lens+reflective prism), at the first glance has better cost potential but significantly higher sensitivity to manufacturing errors. This work presents comparison of these two approaches applied to two main technologies of Fresnel lens production (PMMA and Silicone on Glass) and effect of standard deformations that occur under real operation conditions

Web-based education in Spanish Universities. A Comparison of Open Source E-Learning Platforms

Web-based education or „e-learning‟ has become a critical component in higher education for the last decade, replacing other distance learning methods, such as traditional computer training or correspondence learning. The number of university students who take on-line courses is continuously increasing all over the world. In Spain, nearly a 90% of the universities have an institutional e-learning platform and over 60% of the traditional on-site courses use this technology as a supplement to the traditional face-to-face classes. This new form of learning allows the disappearance of geographical barriers and enables students to schedule their own learning process, among some other advantages. On-line education is developed through specific software called „e-learning platform‟ or „virtual learning environment‟ (VLE). A considerable number of web-based tools to deliver distance courses are currently available. Open source software packages such as Moodle, Sakai, dotLRN or Dokeos are the most commonly used in the virtual campuses of Spanish universities. This paper analyzes the possibilities that virtual learning environments provide university teachers and learners and offers a technical comparison among some of the most popular e-learning learning platforms.

Real time passenger information systems and quality of bus services

One of the main problems in urban areas is the steady growth in car ownership and traffic levels. Therefore, the challenge of sustainability is focused on a shift of the demand for mobility from cars to collective means of transport. For this end, buses are a key element of the public transport systems. In this respect Real Time Passenger Information (RTPI) systems help citizens change their travel behaviour towards more sustainable transport modes. This paper provides an assessment methodology which evaluates how RTPI systems improve the quality of bus services in two European cities, Madrid and Bremerhaven. In the case of Madrid, bus punctuality has increased by 3%. Regarding the travellers perception, Madrid raised its quality of service by 6% while Bremerhaven increased by 13%. On the other hand, the users ́ perception of Public Transport (PT) image increased by 14%.

On the automatic integration of hardware accelerators into FPGA-based embedded systems

This paper proposes an automatic framework for the seamless integration of hardware accelerators, starting from an OpenMP-based application and an XML file describing the HW/SW partitioning. It extends a fully software architecture by generating and integrating the cores, along with the proper interfaces, and the code for scheduling and synchronization. Experimental results show that it is possible to validate different solutions only by varying the input code.

A Multingual Web-based Educational System for Professional Musicians

This paper presents the main results of the eContent HARMOS project. The project has developed a webbased educational system for professional musicians. The main idea of the project consists of recording master classes taught by highly recognised maestros and annotate this multimedia material using an educational musical taxonomy and automatic annotation tools. Users of the system access a multi-criteria search engine that allows them to find and play video segments according to a combination of criteria, which include instrument, teacher, composer, composition, movement and pedagogical concept. In order to preserve teachers and students rights, a DRM and protection system has been developed. The system is being publicly exploited. This model preserves musical heritage, since these valuable master classes are usually not recorded and it also provides a sustainable model for musical institutions.

An integrated framework for office information systems design and management

Information Technologies are complex and this is true even in the smallest piece of equipment. But this kind of complexity is nothing comparejwith the one that arises when this technology interact with society. Office Automation has been traditionally considered as a technical field but there is no way to find solutions from a technical point of view when the problems are primarily social in their origin. Technology management has to change its focus from a pure technical perspective to a sociotechnical point of view. To facilitate this change, we propose a model that allows a better understanding between the managerial and the technical world, offering a coherent, complete and integrated perspective of both. The base for this model is an unfolding of the complexity found in information Technologies and a matching of these complexities with several levels considered within the Office, Office Automation and Human Factors dimensions. Each one of these domains is studied trough a set of distinctions that create a new and powerful understanding of its reality. Using this model we build up a map of Office Automation to be use^not only by managers but also by technicians because the primaty advantage of such a framework is that it allows a comprehensive evaluation of technology without requhing extensive technical knowledge. Thus, the model can be seen as principle for design and diagnosis of Office Automation and as a common reference for managers and specialist avoiding the severe limitations arising from the language used by the last

Quality of bus services performance: benefits of real time passenger information systems

One of the main problems in urban areas is the steady growth in car ownership and traffic levels. Therefore, the challenge of sustainability is focused on a shift of the demand for mobility from cars to collective means of transport. For this purpose, buses are a key element of the public transport systems. In this respect Real Time Passenger Information (RTPI) systems help people change their travel behaviour towards more sustainable transport modes. This paper provides an assessment methodology which evaluates how RTPI systems improve the quality of bus services performance in two European cities, Madrid and Bremerhaven. In the case of Madrid, bus punctuality has increased by 3%. Regarding the travellers perception, Madrid raised its quality of service by 6% while Bremerhaven increased by 13%. On the other hand, the users¿ perception of Public Transport (PT) image increased by 14%.