71 citations · 97 across the 5 of their papers we have counts for
4 papers · 1 filter
Navigating committor landscape of biomolecules with a general pairwise interaction model
Jintu Zhang, Zichang Jin, Huifeng Zhao +5
Sampling rare conformation transitions between metastable states is a central challenge in atomistic simulations. While the committor function serve as an ideal reaction coordinate…
Committors without Descriptors
Peilin Kang, Jintu Zhang, Enrico Trizio +2
The study of rare events is one of the major challenges in atomistic simulations, and several enhanced sampling methods towards its solution have been proposed. Recently, it has be…
Everything everywhere all at once: a probability-based enhanced sampling approach to rare events
Enrico Trizio, Peilin Kang, Michele Parrinello
The problem of studying rare events is central to many areas of computer simulations. In a recent paper [Kang, P., et al., Nat. Comput. Sci. 4, 451-460, 2024], we have shown that a…
Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
Peilin Kang, Enrico Trizio, Michele Parrinello
Determining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical rea…