Implementation of Telescoping Boxes in Adaptive Steered Molecular Dynamics.
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DOI: 10.1021/acs.jctc.2c00498
Abstract: Long-time dynamical processes, such as those involving protein unfolding and ligand interactions, can be accelerated and realized through steered molecular dynamics (SMD). The challenge has been the extraction of information from such simulations that generalize… read more here.
Keywords: implementation telescoping; telescoping boxes; adaptive steered; boxes adaptive ... See more keywords