Combining multiple interface set path ensembles with MBAR reweighting
Year: 2026
Type: article
Abstract: 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/5.0318283
Authors: Rik S. Breebaart, Peter G. Bolhuis
Institution: University of Amsterdam
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,500
OpenAlex ID: W7135181980