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.
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2018-01-01
|
| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-017-02388-1 |