86 citations · 426 across the 11 of their papers we have counts for
4 papers · 1 filter
Advanced simulations with PLUMED: OPES and Machine Learning Collective Variables
Enrico Trizio, Andrea Rizzi, Pablo M. Piaggi +2
Many biological processes occur on time scales longer than those accessible to molecular dynamics simulations. Identifying collective variables (CVs) and introducing an external po…
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…
Descriptors-free Collective Variables From Geometric Graph Neural Networks
Jintu Zhang, Luigi Bonati, Enrico Trizio +4
Enhanced sampling simulations make the computational study of rare events feasible. A large family of such methods crucially depends on the definition of some collective variables…
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…