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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…
physics.chem-ph2023★ 48 cited
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara +11
The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is in…