46 citations · 47 across the 2 of their papers we have counts for
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physics.chem-ph2022★ 1 cited
Stochastic approximation to MBAR and TRAM: batch-wise free energy estimation
Maaike M. Galama, Hao Wu, Andreas Krämer +2
The dynamics of molecules are governed by rare event transitions between long-lived (metastable) states. To explore these transitions efficiently, many enhanced sampling protocols…
physics.chem-ph2022★ 46 cited
Quantum dynamics using path integral coarse-graining
Félix Musil, Iryna Zaporozhets, Frank Noé +2
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be app…