Search Results for author: Michael Plainer

Found 1 papers, 1 papers with code

Transition Path Sampling with Boltzmann Generator-based MCMC Moves

1 code implementation8 Dec 2023 Michael Plainer, Hannes Stärk, Charlotte Bunne, Stephan Günnemann

Sampling all possible transition paths between two 3D states of a molecular system has various applications ranging from catalyst design to drug discovery.

Drug Discovery

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