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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
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Published in 2017 at "Chemistry Letters"
DOI: 10.1246/cl.170207
Abstract: The Parallel Cascade Selection Molecular Dynamics (PaCS-MD) is an enhanced conformational sampling to promote structural transitions from a given reactant. We here assessed how a number of initial structures, ninitial, affected the conformational sampling efficiency.…
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Keywords:
sampling;
sampling efficiency;
conformational sampling;
cascade selection ... See more keywords