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xrqtc posted this:

Current polymorphism studies are being carried out using one of the following three alternatives: atom-atom potentials, DFT (Density Functional Theory) calculations and ad-hoc potentials. However, all of them have serious disadvantatges. 1) with software that uses atom-atom potentials: Advantages: fast and capable of working with large molecules. Disadvantages: the "blind tests" carried out by the "Cambridge Crystallographic Data Centre" are giving a 50% maximum success in the predictions. 2) with software based on DFT calculations: Advantages: good results Disadvantages: they are computationally very slow, so they are only used for very simple molecules compared with drug molecules. In addition, they have errors predicting van der Waals interactions and weak hydrogen bridges if not corrected empirically. 3) with software using ad hoc potentials for each molecule obtained from systematic exploration of the surface potential of intermolecular interactions: Advantages: efficient and faster. Disadvantages: some potentials should be calculated for each molecule studied, which are complex and slow, and is not general. The approach presented here is new and unique because the potential Pixel has never been used before for drawing polymorphic predictions and it has shown to present the advantages of all the alternatives combined. This is the first research group which has brought the potential Pixel to this level of calculation. The potential calculations and the applicability of the methode based on pixels have the same quality that the sophisticated ab initio based potential calculations. Besides, this is much faster than DFT (Functional-Based Theory)-based and ad hoc potentials ..

TicSalut Foundation posted this:

RGS is based on leading edge virtual reality and neurorehabilitation research, and clinical trials on more than 100 patients have shown significant improvements in the rehabilitation of deficits of the upper extremities. RGS is a generic paradigm for brain repair and neurorehabilitation that we will be applied in the future to a range of other deficits in stroke, for instance gait training, aphasia, depression and chronic pain and to other neuropathologies, for instance cerebral palsy and Traumatic Brain Injury (TBI). Technology Innovation: RGS is based on the integration of a wide range of highly innovative ICT technologies, such as Virtual Reality, learning and adaptive systems, image and scene analysis, wireless technologies, multimodal interfaces, simulation tools, sensors, tele-health and information systems. Despite this major integration effort combined with solid science and medical research it is nearly invisible for the End User, unobtrusive and low power consuming (home PC based). The RGS will contribute to directly improve the Quality of Life of the increasing number of patients in need of rehabilitation for motor deficits and will improve accessibility to healthcare therapy/home assistance and to a novel and highly innovative ICT based product. We are now listing the most important aspects: •Personalized Therapy. The RGS system can be personalized to the needs of every patient due to the self-learning and adaptive systems specifically developed, that automatically adapt the difficulty of the games to the performance of the patient in order to avoid frustration. Furthermore, with the aim of incentivising the patient the RGS system amplifies the movement of the impaired arm by successfully completing simple tasks in the virtual world in line with the movement made by the patient • Accessibility and Usability. The RGS is designed thinking about the patient and clinician needs. The system can run on a standard PC which will need only a normal internet connection. Additionally, the low cost of the system renders it an affordable solution for the target population of end users and healthcare agents. The final RGS is unobtrusive; its User interface also allows remote monitoring by the healthcare provider. The RGS incorporates learning and adaptive systems that will allow the system to automatically change the rehabilitation scenario based on the results of the previous exercises performed by the patient and be further supervised by the health care. •Tele-rehabilitation and increase of autonomy for everyone. The RGS will allow patients to design their own rehabilitation schedule and work at home, in coordination with everyday life activities and in consultation with their therapists, who will be able to individualize their therapy and follow their progress remotely (accuracy, speed, movement patterns…) and ensure the quality of the therapy. •Efficiency and more equal access to services. The self-managed RGS “home tele-assistance” will facilitate access to rehabilitation training at home to patients that may not have access to it or who may have had a restricted access due to the great demand from the elderly population and limitations from the healthcare systems; it will also avoid or minimize the cost and loss of time in transportation for both patients and clinicians to and from the hospital/rehabilitation centre designated by the health system or a private insurance company. (1~2 hours per day just in the ambulance).