Influence of various parameters in the replica-exchange molecular dynamics method: Number of replicas, replica-exchange frequency, and thermostat coupling time constant.

Biophys Physicobiol · 2018 · PMC6145944 · PMID 30250775

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showed a trendno p-value reported

The difference in the ensemble averages of the potential energy < V > 1 with the different parameters showed a trend similar to the α-helix content ( F H ); the PCC between < V > 1 and F H was −0.99 ( Figs. 2A and 3C ).

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