7 citations · 8 across the 6 of their papers we have counts for
4 papers · 1 filter
A Machine-Learned Symbolic Committor for a Chemical Reaction: Retinal Isomerization
Kai Töpfer, Gianmarco Lazzeri, Vittoria Ossanna +4
The thermal cis-trans isomerization around the C=C double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bendin…
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…
Optimal Rejection-Free Path Sampling
Gianmarco Lazzeri, Peter G. Bolhuis, Roberto Covino
We propose an efficient novel path sampling-based framework designed to accelerate the investigation of rare events in complex molecular systems. A key innovation is the shift from…
Molecular free energies, rates, and mechanisms from data-efficient path sampling simulations
Gianmarco Lazzeri, Hendrik Jung, Peter G. Bolhuis +1
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scale…