Stochastic Approximation to MBAR and TRAM: Batchwise Free Energy Estimation.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00976
Abstract: The dynamics of molecules are governed by rare event transitions between long-lived (metastable) states. To explore these transitions efficiently, many enhanced sampling protocols have been introduced that involve using simulations with biases or changed temperatures.… read more here.
Keywords: tram; mbar tram; stochastic approximation; mbar ... See more keywords