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Showing 1 to 2 of 2 for “"potential energy calculation"”.
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Addition of flexible linkers to GPU-accelerated coarse-grained simulations of protein-protein docking
… parallelisation of its expensive non-bonded potential energy calculation on the GPU. Our contribution is the addition of the optional capability for modelling flexible linkers between rigid domains of a single protein. We implement additional Monte Carlo mutations to allow for movement of …
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Ordering in weakly bound molecular layers: organic-inorganic and organic-organic heteroepitaxy
… In order to calculate the total interface potential of extended molecular domains, a new calculation technique (GRID technique) is developed in the first part of this work. Compared to the standard approach, this method accelerates the potential calculation drastically (times 10000). The …