https://www.selleckchem.com/pr....oducts/filgotinib.ht
The weighted ensemble (WE) simulation strategy provides unbiased sampling of nonequilibrium processes, such as molecular folding or binding, but the extraction of rate constants relies on characterizing steady-state behavior. Unfortunately, WE simulations of sufficiently complex systems will not relax to steady state on observed simulation times. Here, we show that a postsimulation clustering of molecular configurations into "microbins" using methods developed in the Markov State Model (MSM) community can yield unbiased kinetics from
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