2 papers
cond-mat.soft2024
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…
physics.chem-ph2023
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…