Non-targeted Parallel Cascade Selection Molecular Dynamics Using Time-localised Prediction of Conformational Transitions in Protein Dynamics.
Sign Up to like & getrecommendations! 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… read more here.
Keywords: selection molecular; targeted parallel; time; cascade selection ... See more keywords
How Does the Number of Initial Structures Affect the Conformational Sampling Efficiency and Quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?
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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.… read more here.
Keywords: sampling; sampling efficiency; conformational sampling; cascade selection ... See more keywords