Summary
The latent space of VAEs can describe the conformational landscape of dynamic proteins. These have been used as features to guide MD simulations, particularly as collective variables for metadynamics simulations.
Figures
Ref (1)
See also
1.
Lemke T, Peter C. EncoderMap: Dimensionality Reduction and Generation of Molecule Conformations. Journal of Chemical Theory and Computation. 2019;15(2):1209–15. Available from: https://doi.org/10.1021/acs.jctc.8b00975