MSTIS "Adaptive single replica multiple state transition interface sampling" (Du and Bolhuis, 2013)

Hierarchical uncoupling-coupling Monte Carlo

Use perturbed dynamics (e.g. high-temperature dynamics) to identify weakly metastable states
Explicitly decouple these states
Repeat at lower temperature until converged

Grid-free hierarchical conformational dynamics

see PhD thesis "Statistical error estimation and grid-free hierarchical refinement in conformational dynamics" - Susanna Röblitz (neé Kube), 2008

Metadynamics

Bias dynamics away from regions of dense historical sampling via a kernel density estimator trained on all visited states:



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