Accelerating the Ensemble Convergence of RNA Hairpin Simulations with a Replica Exchange Structure Reservoir.
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DOI: 10.1021/acs.jctc.2c00065
Abstract: RNA is a key participant in many biological processes, but studies of RNA using computer simulations lag behind those of proteins, largely due to less-developed force fields and the slow dynamics of RNA. Generating converged… read more here.
Keywords: replica exchange; structure; rna; ensemble convergence ... See more keywords