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Showing 1 to 2 of 2 for “"Discrete Path Sampling"”.
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Sampling Configurational Energy Landscapes
… similar orientations to allow an interpolated pathway to be generated between them which can be used to identify the transition states between the pair which is a key limiting step in discrete path sampling. The efficiency of the transition state search is strongly dependent on the quality of …
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Energy Landscapes for Protein Folding
… of the physical environment, employing enhanced sampling strategies, and improving computing code and hardware. While significant advances have been made in these areas, for numerous systems a large spatiotemporal gap between experiment and simulations still exists, due to the limited time and …