1 citations · 2 across the 3 of their papers we have counts for
3 papers
Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
Ashique Lal, Rik S. Breebaart, Peter G. Bolhuis +1
Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative t…
Combining multiple interface set path ensembles with MBAR reweighting
Rik S. Breebaart, Peter G. Bolhuis
We introduce a method to compute the reweighted path ensemble by combining transition interface sampling simulations conditioned on different collective variables. The approach is…
Understanding Reaction Mechanisms from Start to Finish
Rik S. Breebaart, Gianmarco Lazzeri, Roberto Covino +1
Understanding mechanisms of rare but important events in complex molecular systems, such as protein folding or ligand (un)binding, requires accurately mapping transition paths from…