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VAMPnets for deep learning of molecular kinetics

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 fe...

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Detalhes bibliográficos
Publicado no:Nat Commun
Main Authors: Mardt, Andreas, Pasquali, Luca, Wu, Hao, Noé, Frank
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5750224/
https://ncbi.nlm.nih.gov/pubmed/29295994
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-017-02388-1
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