Optimized reaction coordinates for analysis of enhanced sampling
Julian Widmer,
Cassiano Langini,
Andreas Vitalis
et al.
Abstract:Atomistic simulations of biological processes offer insights at a high level of spatial and temporal resolution, but accelerated sampling is often required for probing timescales of biologically relevant processes. The resulting data need to be statistically reweighted and condensed in a concise yet faithful manner to facilitate interpretation. Here, we provide evidence that a recently proposed approach for the unsupervised determination of optimized reaction coordinate (RC) can be used for both analysis and r… Show more
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