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Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00489
Abstract: Non-targeted parallel cascade selection molecular dynamics (nt-PaCS-MD) is an enhanced conformational sampling method of proteins, which does not rely on knowledge of the target structure. It makes use of cyclic resampling from some relevant initial…
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Keywords:
selection molecular;
targeted parallel;
time;
cascade selection ... See more keywords