Accelerated discovery of novel benzodiazepine ligands by experiment-guided virtual screening.

High throughput discovery of ligand scaffolds for target proteins can accelerate development of leads and drug candidates enormously. Here we describe an innovative workflow for the discovery of high affinity ligands for the benzodiazepine-binding site on the so far not crystallized mammalian GABAA receptors. The procedure includes chemical biology techniques that may be generally applied to other proteins. Prerequisites are a ligand that can be chemically modified with cysteine-reactive groups, knowledge of amino acid residues contributing to the drug-binding pocket, and crystal structures either of proteins homologous to the target protein or, better, of the target itself. Part of the protocol is virtual screening that without additional rounds of optimization in many cases results only in low affinity ligands, even when a target protein has been crystallized. Here we show how the integration of functional data into structure-based screening dramatically improves the performance of the virtual screening. Thus, lead compounds with 14 different scaffolds were identified on the basis of an updated structural model of the diazepam-bound state of the GABAA receptor. Some of these compounds show considerable preference for the α3β2γ2 GABAA receptor subtype.

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.

Aportes para la construcción de un modelo conceptual para el diseño, evaluación e investigación en educación virtual

El artículo se centra en el estado incipiente del soporte teórico de la educación dada en entornos digitales. Con fines de contribuir con el desarrollo de dicho soporte, ofrece un modelo conceptual fundamentado en un enfoque constructivista sociocultural, como referente para el diseño, la evaluación y la investigación en el campo particular de la educación digital. El modelo es resultado de la ampliación justificada del triángulo interactivo propuesto por Coll (1996; 2004) para el análisis de las actividades educativas. Está constituido por cuatro grupos de factores: del contenido, del estudiante, del docente y de las condiciones técnico-ambientales del programa, permitiendo abordar sistemáticamente las particularidades de las actividades educativas dadas en entornos digitales. Sustentado en fuentes actualizadas, el artículo presenta y describe los factores más relevantes de cada grupo.

Aportes para la construcción de un modelo conceptual para el diseño, evaluación e investigación en educación virtual

El artículo se centra en el estado incipiente del soporte teórico de la educación dada en entornos digitales. Con fines de contribuir con el desarrollo de dicho soporte, ofrece un modelo conceptual fundamentado en un enfoque constructivista sociocultural, como referente para el diseño, la evaluación y la investigación en el campo particular de la educación digital. El modelo es resultado de la ampliación justificada del triángulo interactivo propuesto por Coll (1996; 2004) para el análisis de las actividades educativas. Está constituido por cuatro grupos de factores: del contenido, del estudiante, del docente y de las condiciones técnico-ambientales del programa, permitiendo abordar sistemáticamente las particularidades de las actividades educativas dadas en entornos digitales. Sustentado en fuentes actualizadas, el artículo presenta y describe los factores más relevantes de cada grupo.

Aportes para la construcción de un modelo conceptual para el diseño, evaluación e investigación en educación virtual

El artículo se centra en el estado incipiente del soporte teórico de la educación dada en entornos digitales. Con fines de contribuir con el desarrollo de dicho soporte, ofrece un modelo conceptual fundamentado en un enfoque constructivista sociocultural, como referente para el diseño, la evaluación y la investigación en el campo particular de la educación digital. El modelo es resultado de la ampliación justificada del triángulo interactivo propuesto por Coll (1996; 2004) para el análisis de las actividades educativas. Está constituido por cuatro grupos de factores: del contenido, del estudiante, del docente y de las condiciones técnico-ambientales del programa, permitiendo abordar sistemáticamente las particularidades de las actividades educativas dadas en entornos digitales. Sustentado en fuentes actualizadas, el artículo presenta y describe los factores más relevantes de cada grupo.

Implementación de ingeniería virtual con Joomla!

El Proyecto Final de Carrera(PFC)Implementación de Ingeniería Virtual con Joomla! tiene como objetivo la creación de una plataforma web. Para desarrollar un proyecto de ingeniería multidisciplinar, basado en el trabajo en red, grupos de trabajo y el trabajo flexible. El trabajo en red es desempeñar el trabajo por medio de las Tecnología de la Información y la comunicación (TIC). Los grupos de trabajo están compuestos por personas multidisciplinares, multirraciales, de diferentes religiones, situados en husos horarios distintos y multiculturales donde la colaboración, flexibilidad y la compartición de recursos están a la orden del día. La flexible es la capacidad de adaptación de los propios trabajadores a la demanda de la productividad, los responsables depositan sobre ellos su confianza, recibiendo el trabajo terminado en forma y fecha. Estos trabajadores no necesitan una supervisión constante ni un sitio fijo donde realizar su trabajo. Todo lo que necesitan esta en la red, la información que necesitan como las herramientas. Convirtiéndose este tipo de trabajador en teletrabajadores. Estos trabajadores utilizan de forma intensiva sus conocimientos, no se puede permitir quedarse obsoletos en su conocimientos, sería su gran desgracia. Por está razón, necesitan estar formándose continuamente, aprendiendo y conociendo las nuevas tecnologías que aparecen. Con el objetivo de conseguir nuevas líneas de negocio, con el fin de lograr nuevos ingresos. Los trabajadores que hacen un uso intensivo en la tecnología de la información y comunicación, se caracterizan por la continua innovación y cambio tecnológico. Estos trabajadores necesitan una red profesional, social amplia con enlaces fuertes y poderosos. Las redes son importantes, para estar actualizado con las innovaciones que se realizan en las empresas, optar a nuevos puesto de trabajo, curso en nuevas tecnologías… Gracias a los servicios actuales en Internet facilitan mantener vivos una gran cantidad de enlaces (contactos), en comparación con otras épocas. La plataforma propuesta en este proyecto final de carrera esta compuesta de todas las herramientas necesarias para que estos trabajadores puedan desarrollar su actividad y mantenimiento de sus redes profesionales. Abstract: The aim of this Final Project of Career, Implementation of Virtual Engineering with Joomla!, is to create a web software application where a multidisciplinary engineering project bases on the networking, working groups and the flexible working can be implemented. The networking is the job through the Information Technology and Communication (ITC) where working groups compounded of multidisciplinary and multiracial professions, different religions and located in different time zones are created. The multicultural environment, collaboration, flexibility and to share resources are the order of the day on this kind of groups. The flexibility is the ability to adaptability of workers to the productivity demand, with the trust which is placed on them by supervisor people who wait to receive the work completed in a specific form and date. These workers do not need either constant supervision or a fixed site where to do the job. Everything the workers need is on the network, as the information as the tools, that is why they become teleworkers. These workers demand a high use of their knowledge, so it can not be allowed to become obsolete. This would be a great misfortune. That is why they need to continue learning and knowing the new technologies emerging with the aim of getting new revenues. Workers do an intensive use of the information technology and communication, characterized by continuous innovation and technological change. These workers need a broad social and professional network with great power. This network is important to keep updated with innovations taking place at the companies, to apply for a new job, a new technology course etc.. Thanks to Internet services a bigger number of contacts are provided compared to earlier times. The software application of this project is compounded with enough tools with the aim of the workers can carry out their activity and maintenance of the links on their professional nets.

Predicting academic performance with learning analytics in virtual learning environments: A comparative study of three interaction classifications

Learning analytics is the analysis of static and dynamic data extracted from virtual learning environments, in order to understand and optimize the learning process. Generally, this dynamic data is generated by the interactions which take place in the virtual learning environment. At the present time, many implementations for grouping of data have been proposed, but there is no consensus yet on which interactions and groups must be measured and analyzed. There is also no agreement on what is the influence of these interactions, if any, on learning outcomes, academic performance or student success. This study presents three different extant interaction typologies in e-learning and analyzes the relation of their components with students? academic performance. The three different classifications are based on the agents involved in the learning process, the frequency of use and the participation mode, respectively. The main findings from the research are: a) that agent-based classifications offer a better explanation of student academic performance; b) that at least one component in each typology predicts academic performance; and c) that student-teacher and student-student, evaluating students, and active interactions, respectively, have a significant impact on academic performance, while the other interaction types are not significantly related to academic performance.

A data-globe and immersive virtual reality environment for upper limb rehabilitation after spinal cord injury

While a number of virtual data-gloves have been used in stroke, there is little evidence about their use in spinal cord injury (SCI). A pilot clinical experience with nine SCI subjects was performed comparing two groups: one carried out a virtual rehabilitation training based on the use of a data glove, CyberTouch combined with traditional rehabilitation, during 30 minutes a day twice a week along two weeks; while the other made only conventional rehabilitation. Furthermore, two functional indexes were developed in order to assess the patient’s performance of the sessions: normalized trajectory lengths and repeatability. While differences between groups were not statistically significant, the data-glove group seemed to obtain better results in the muscle balance and functional parameters, and in the dexterity, coordination and fine grip tests. Related to the indexes that we implemented, normalized trajectory lengths and repeatability, every patient showed an improvement in at least one of the indexes, either along Y-axis trajectory or Z-axis trajectory. This study might be a step in investigating new ways of treatments and objective measures in order to obtain more accurate data about the patient’s evolution, allowing the clinicians to develop rehabilitation treatments, adapted to the abilities and needs of the patients.

Java software platform for the development of advanced robotic virtual laboratories

This article presents an interactive Java software platform which enables any user to easily create advanced virtual laboratories (VLs) for Robotics. This novel tool provides both support for developing applications with full 3D interactive graphical interface and a complete functional framework for modelling and simulation of arbitrary serial-link manipulators. In addition, its software architecture contains a high number of functionalities included as high-level tools, with the advantage of allowing any user to easily develop complex interactive robotic simulations with a minimum of programming. In order to show the features of the platform, the article describes, step-by-step, the implementation methodology of a complete VL for Robotics education using the presented approach. Finally, some educational results about the experience of implementing this approach are reported.

The influence of parent's body mass index on peer selection: An experimental approach using virtual reality

Relatively little is known about the influence of psychosocial factors, such as familial role modeling and social network on the development and maintenance of childhood obesity. We investigated peer se- lection using an immersive virtual reality environment. In a virtual schoolyard, children were confronted with normal weight and overweight avatars either eating or playing. Fifty-seven children aged 7–13 participated. Interpersonal distance to the avatars, child's BMI, self-perception, eating behavior and parental BMI were assessed. Parental BMI was the strongest predictor for the children's minimal distance to the avatars. Specifically, a higher mothers' BMI was associated with greater interpersonal distance and children approached closer to overweight eating avatars. A higher father's BMI was associated with a lower interpersonal distance to the avatars. These children approached normal weight playing and overweight eating avatar peers closest. The importance of parental BMI for the child's social approach/ avoidance behavior can be explained through social modeling mechanisms. Differential effects of pa- ternal and maternal BMI might be due to gender specific beauty ideals. Interventions to promote social interaction with peer groups could foster weight stabilization or weight loss in children.

Virtual reality exposure therapy: 150-degree screen to desktop PC

Virtual reality exposure therapy (VRET) developed using immersive or semi-immersive virtual environments present a usability problem for practitioners. To meet practitioner requirements for lower cost and portability VRET programs must often be ported onto desktop environments such as the personal computer (PC). However, success of VRET has been shown to be linked to presence, and the environment's ability to evoke the same reactions and emotions as a real experience. It is generally accepted that high-end virtual environments ( VEs) are more immersive than desktop PCs, but level of immersion does not always predict level of presence. This paper reports on the impact on presence of porting a therapeutic VR application for Schizophrenia from the initial research environment of a semi-immersive curved screen to PC. Presence in these two environments is measured both introspectively and across a number of causal factors thought to underlie the experience of presence. Results show that the VR exposure program successfully made users feel they were present in both platforms. While the desktop PC achieved higher scores on presence across causal factors participants reported they felt more present in the curved screen environment. While comparison of the two groups was statistically significant for the PQ but not for the IPQ, subjective reports of experiences in the environments should be considered in future research as the success of VRET relies heavily on the emotional response of patients to the therapeutic program.

Virtual teams and group member dissimilarity - Consequences for the development of trust

The consequences of demographic dissimilarity for group trust in work teams was examined in a virtual (computer-mediated) and a face-to-face (FTF) environment. Demographic dissimilarity (based on age, gender, country of birth, enrolled degree) was predicted to be negatively associated with group trust in the FTF environment but not in the computer-mediated environment. Participants worked in small groups on a creative task for 3 consecutive days. In the computer-mediated environment, participants worked on the task for an hour per day. In the FTF environment, participants worked on the task for 20 minutes per day. Partial support was found for the effectiveness of computer-mediated groups in reducing the negative consequences of dissimilarity. Age dissimilarity was negatively related to trust in FTF groups but not in computer-mediated groups. Birthplace dissimilarity was positively related to trust in computer-mediated groups. Implications for the successful management of virtual teams are discussed.

Canonical solution groups of a homomorphism : manipulator kinematics, nonparametric regression and distributed object systems

The kinematic mapping of a rigid open-link manipulator is a homomorphism between Lie groups. The homomorphisrn has solution groups that act on an inverse kinematic solution element. A canonical representation of solution group operators that act on a solution element of three and seven degree-of-freedom (do!) dextrous manipulators is determined by geometric analysis. Seven canonical solution groups are determined for the seven do! Robotics Research K-1207 and Hollerbach arms. The solution element of a dextrous manipulator is a collection of trivial fibre bundles with solution fibres homotopic to the Torus. If fibre solutions are parameterised by a scalar, a direct inverse funct.ion that maps the scalar and Cartesian base space coordinates to solution element fibre coordinates may be defined. A direct inverse pararneterisation of a solution element may be approximated by a local linear map generated by an inverse augmented Jacobian correction of a linear interpolation. The action of canonical solution group operators on a local linear approximation of the solution element of inverse kinematics of dextrous manipulators generates cyclical solutions. The solution representation is proposed as a model of inverse kinematic transformations in primate nervous systems. Simultaneous calibration of a composition of stereo-camera and manipulator kinematic models is under-determined by equi-output parameter groups in the composition of stereo-camera and Denavit Hartenberg (DH) rnodels. An error measure for simultaneous calibration of a composition of models is derived and parameter subsets with no equi-output groups are determined by numerical experiments to simultaneously calibrate the composition of homogeneous or pan-tilt stereo-camera with DH models. For acceleration of exact Newton second-order re-calibration of DH parameters after a sequential calibration of stereo-camera and DH parameters, an optimal numerical evaluation of DH matrix first order and second order error derivatives with respect to a re-calibration error function is derived, implemented and tested. A distributed object environment for point and click image-based tele-command of manipulators and stereo-cameras is specified and implemented that supports rapid prototyping of numerical experiments in distributed system control. The environment is validated by a hierarchical k-fold cross validated calibration to Cartesian space of a radial basis function regression correction of an affine stereo model. Basic design and performance requirements are defined for scalable virtual micro-kernels that broker inter-Java-virtual-machine remote method invocations between components of secure manageable fault-tolerant open distributed agile Total Quality Managed ISO 9000+ conformant Just in Time manufacturing systems.

The development of a symptom questionnaire for assessing virtual reality viewing using a head-mounted display

ABSTRACT: Purpose. Virtual reality devices, including virtual reality head-mounted displays, are becoming increasingly accessible to the general public as technological advances lead to reduced costs. However, there are numerous reports that adverse effects such as ocular discomfort and headache are associated with these devices. To investigate these adverse effects, questionnaires that have been specifically designed for other purposes such as investigating motion sickness have often been used. The primary purpose of this study was to develop a standard questionnaire for use in investigating symptoms that result from virtual reality viewing. In addition, symptom duration and whether priming subjects elevates symptom ratings were also investigated. Methods. A list of the most frequently reported symptoms following virtual reality viewing was determined from previously published studies and used as the basis for a pilot questionnaire. The pilot questionnaire, which consisted of 12 nonocular and 11 ocular symptoms, was administered to two groups of eight subjects. One group was primed by having them complete the questionnaire before immersion; the other group completed the questionnaire postviewing only. Postviewing testing was carried out immediately after viewing and then at 2-min intervals for a further 10 min. Results. Priming subjects did not elevate symptom ratings; therefore, the data were pooled and 16 symptoms were found to increase significantly. The majority of symptoms dissipated rapidly, within 6 min after viewing. Frequency of endorsement data showed that approximately half of the symptoms on the pilot questionnaire could be discarded because <20% of subjects experienced them. Conclusions. Symptom questionnaires to investigate virtual reality viewing can be administered before viewing, without biasing the findings, allowing calculation of the amount of change from pre- to postviewing. However, symptoms dissipate rapidly and assessment of symptoms needs to occur in the first 5 min postviewing. Thirteen symptom questions, eight nonocular and five ocular, were determined to be useful for a questionnaire specifically related to virtual reality viewing using a head-mounted display.

A comparison of the effects of classroom and Multi-User Virtual Environments on the perceived speaking anxiety of adult post-secondary English Language Learners

The population of English Language Learners (ELLs) globally has been increasing substantially every year. In the United States alone, adult ELLs are the fastest growing portion of learners in adult education programs (Yang, 2005). There is a significant need to improve the teaching of English to ELLs in the United States and other English-speaking dominant countries. However, for many ELLs, speaking, especially to Native English Speakers (NESs), causes considerable language anxiety, which in turn plays a vital role in hindering their language development and academic progress (Pichette, 2009; Woodrow, 2006). ^ Task-based Language Teaching (TBLT), such as simulation activities, has long been viewed as an effective approach for second-language development. The current advances in technology and rapid emergence of Multi-User Virtual Environments (MUVEs) have provided an opportunity for educators to consider conducting simulations online for ELLs to practice speaking English to NESs. Yet to date, empirical research on the effects of MUVEs on ELLs' language development and speaking is limited (Garcia-Ruiz, Edwards, & Aquino-Santos, 2007). ^ This study used a true experimental treatment control group repeated measures design to compare the perceived speaking anxiety levels (as measured by an anxiety scale administered per simulation activity) of 11 ELLs (5 in the control group, 6 in the experimental group) when speaking to Native English Speakers (NESs) during 10 simulation activities. Simulations in the control group were done face-to-face, while those in the experimental group were done in the MUVE of Second Life. ^ The results of the repeated measures ANOVA revealed after the Huynh-Feldt epsilon correction, demonstrated for both groups a significant decrease in anxiety levels over time from the first simulation to the tenth and final simulation. When comparing the two groups, the results revealed a statistically significant difference, with the experimental group demonstrating a greater anxiety reduction. These results suggests that language instructors should consider including face-to-face and MUVE simulations with ELLs paired with NESs as part of their language instruction. Future investigations should investigate the use of other multi-user virtual environments and/or measure other dimensions of the ELL/NES interactions.^