Article

Achieving Reversible Ligand-Protein Unbinding with Deep Learning and Molecular Dynamics through RAVE

2018-08-25

Abstract excerpt

In this work we demonstrate how to leverage our recent iterative deep learning–all atom molecular dynamics (MD) technique “Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)” (Ribeiro, Bravo, Wang, Tiwary, J. Chem. Phys. 149, 072301 (2018)) for sampling protein-ligand unbinding mechanisms and calculating absolute binding affinities when plagued with difficult to sample rare events. RAVE iterates...

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Literature Corpus work: df23c202-846c-5997-93e2-d46940deb74d
DOI: 10.1101/400002

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