100 citations · 183 across the 11 of their papers we have counts for
Showing physics.comp-phShow all
2 papers · 1 filter
physics.comp-ph2022★ 3 cited
Sobolev Sampling of Free Energy Landscapes
Pablo F. Zubieta Rico, Juan J. de Pablo
A family of fast sampling methods is introduced here for molecular simulations of systems having rugged free energy landscapes. The methods represent a generalization of a strategy…
physics.comp-ph2021
Collective Variables for Free Energy Surface Tailoring -- Understanding and Modifying Functionality in Systems Dominated by Rare Events
Dan Mendels, Juan J. de Pablo
We introduce a method for elucidating and modifying the functionality of systems dominated by rare events that relies on the automated tuning of their underlying free energy surfac…