The invention of adaptive bias techniques, such as metadynamics, brought the possibility to explore efficiently the Landau free energy of a molecular transition as a function of more than one descriptive collective variable (CV). In the Klein group, we developed tools to find the minimum free energy paths that connect the stable states in the computed free energy landscapes, which eventually led to the invention of the versatile path-CV. A path-CV can adapt to the mean transition path on the fly during a biased dynamics simulation. After a brief history of finding transition paths, I will give an overview of the latest developments, such as the multiple walker and the multiple path extensions, illustrated with applications in catalysis, proton transfer reactions, polypeptide folding, and the Watson-Crick to Hoogsteen transition in DNA.

Path collective variables for exploring free energy landscapes of molecular transitions

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.