7 citations · 8 across the 6 of their papers we have counts for
6 papers
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…
Free energy, rates, and mechanism of transmembrane dimerization in lipid bilayers from dynamically unbiased molecular dynamics simulations
Emil Jackel, Gianmarco Lazzeri, Roberto Covino
The assembly of proteins in membranes plays a key role in many crucial cellular pathways. Despite their importance, characterizing transmembrane assembly remains challenging for ex…
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…
RNA folding landscapes from explicit solvent all-atom simulations
Gianmarco Lazzeri, Cristian Micheletti, Samuela Pasquali +1
Atomically detailed simulations of RNA folding have proven very challenging in view of the difficulties of developing realistic force fields and the intrinsic computational complex…