27 citations · 28 across the 2 of their papers we have counts for
2 papers
cond-mat.stat-mech2023★ 1 cited
Replica exchange of expanded ensembles: A generalized ensemble approach with enhanced flexibility and parallelizability
Wei-Tse Hsu, Michael R. Shirts
Generalized ensemble methods such as Hamiltonian replica exchange (HREX) and expanded ensemble (EE) have been shown effective in free energy calculations for various contexts, give…
cond-mat.stat-mech2022★ 27 cited
Adding alchemical variables to metadynamics to enhance sampling in free energy calculations
Wei-Tse Hsu, Valerio Piomponi, Pascal T. Merz +2
Performing alchemical transformations, in which one molecular system is nonphysically changed to another system, is a popular approach adopted in performing free energy calculation…