VAMPnets for deep learning of molecular kinetics
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DOI: 10.1038/s41467-017-02388-1
Abstract: There is an increasing demand for computing the relevant structures, equilibria, and long-timescale kinetics of biomolecular processes, such as protein-drug binding, from high-throughput molecular dynamics simulations. Current methods employ transformation of simulated coordinates into structural… read more here.
Keywords: state; markov; learning molecular; molecular kinetics ... See more keywords