Longer Is Not Always Better: Effects of Equilibration Length on Umbrella Sampling Estimations for RNA Hairpin Folding Stabilities
Umbrella sampling is widely used to estimate biomolecular free energy landscapes and relative folding stabilities. Although equilibration is a critical component of umbrella sampling workflows, the impact of equilibration length on thermodynamic predictions remains poorly understood. Here, we investigate the effect of equilibration length on relative folding free energy predictions for four RNA…
We haven't written up this one. bioRxiv has the full story — the link below goes straight to it.
