Accelerating All-Atom Simulations and Gaining Mechanistic Understanding of Biophysical Systems through State Predictive Information Bottleneck.
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DOI: 10.1021/acs.jctc.2c00058
Abstract: An effective implementation of enhanced sampling algorithms for molecular dynamics simulations requires a priori knowledge of the approximate reaction coordinate describing the relevant mechanisms in the system. In this work, we focus on the recently… read more here.
Keywords: predictive information; state predictive; reaction coordinate; biophysical systems ... See more keywords