Transferable neural networks for enhanced sampling of protein dynamics

2 Jan 2018Mohammad M. SultanHannah K. Wayment-SteeleVijay S. Pande

Variational auto-encoder frameworks have demonstrated success in reducing complex nonlinear dynamics in molecular simulation to a single non-linear embedding. In this work, we illustrate how this non-linear latent embedding can be used as a collective variable for enhanced sampling, and present a simple modification that allows us to rapidly perform sampling in multiple related systems... (read more)

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