81 research outputs found

    Ab initio molecular dynamics using density based energy functionals: application to ground state geometries of some small clusters

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    The ground state geometries of some small clusters have been obtained via ab initio molecular dynamical simulations by employing density based energy functionals. The approximate kinetic energy functionals that have been employed are the standard Thomas-Fermi (TTF)(T_{TF}) along with the Weizsacker correction TWT_W and a combination F(Ne)TTF+TWF(N_e)T_{TF} + T_W. It is shown that the functional involving F(Ne)F(N_e) gives superior charge densities and bondlengths over the standard functional. Apart from dimers and trimers of Na, Mg, Al, Li, Si, equilibrium geometries for LinAl,n=1,8Li_nAl, n=1,8 and Al13Al_{13} clusters have also been reported. For all the clusters investigated, the method yields the ground state geometries with the correct symmetries with bondlengths within 5\% when compared with the corresponding results obtained via full orbital based Kohn-Sham method. The method is fast and a promising one to study the ground state geometries of large clusters.Comment: 15 pages, 3 PS figure

    Trackly:A Customisable and Pictorial Self-Tracking App to Support Agency in Multiple Sclerosis Self-Care

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    Self-tracking is an important part of self-care. However, predefined self-tracking approaches can impede people's agency in managing their health. We investigated a customisable and pictorial self-tracking approach in multiple sclerosis self-management by implementing and conducting a field study of Trackly: a prototype app that supports people in defining and colouring pictorial trackers, such as body shapes. We found that participants utilised the elements of Trackly designed to support agentive behaviour: they defined personally meaningful tracking parameters in their own words, and particularly valued being able to flexibly colour in and make sense of their pictorial trackers. Having been able to support their individual self-care intentions with Trackly, participants reported a spectrum of interrelated experiences of agency, including a sense of ownership, identity, self-awareness, mindfulness, and control. Our findings demonstrate the importance of supporting people's individual needs and creative capacities to foster mindful and personally meaningful engagement with health and wellbeing data

    Molecular dynamics simulations of non-equilibrium systems

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    Peer reviewe

    Integrins as therapeutic targets: lessons and opportunities.

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    The integrins are a large family of cell adhesion molecules that are essential for the regulation of cell growth and function. The identification of key roles for integrins in a diverse range of diseases, including cancer, infection, thrombosis and autoimmune disorders, has revealed their substantial potential as therapeutic targets. However, so far, pharmacological inhibitors for only three integrins have received marketing approval. This article discusses the structure and function of integrins, their roles in disease and the chequered history of the approved integrin antagonists. Recent advances in the understanding of integrin function, ligand interaction and signalling pathways suggest novel strategies for inhibiting integrin function that could help harness their full potential as therapeutic targets
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