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New approach combines transition interface sampling and MBAR reweighting, improving statistics for host-guest interactions.
We introduce a method to compute the reweighted path ensemble by combining transition interface sampling simulations conditioned on different collective variables in a globally consistent reweighting framework. The approach is based on the multistate Bennett acceptance ratio methodology applied to entire trajectories. By illustrating the technique with simple 2D potential models and a more complex host-guest system, we show that the statistics can significantly improve compared to independently reweighted combinations.
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Breebaart et al. (2026) studied this question.
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