Rapid Calculation of Molecular Kinetics Using Compressed Sensing.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00089
Abstract: Recent methods for the analysis of molecular kinetics from massive molecular dynamics (MD) data rely on the solution of very large eigenvalue problems. Here we build upon recent results from the field of compressed sensing… read more here.
Keywords: calculation molecular; compressed sensing; using compressed; molecular kinetics ... See more keywords
VAMPnets for deep learning of molecular kinetics
Sign Up to like & getrecommendations! Published in 2017 at "Nature Communications"
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