VAMPnets for deep learning of molecular kinetics

Extracting kinetic models from high-throughput molecular dynamics (MD) simulations is laborious and prone to human error. Here the authors introduce a deep learning framework that automates construction of Markov state models from MD simulation data.

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Detalles Bibliográficos
Autores principales: Andreas Mardt, Luca Pasquali, Hao Wu, Frank Noé
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2018
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Q
Acceso en línea:https://doaj.org/article/8a30e6ffd9b7407e84418e912a435af9
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