Non-Diffusive Vortexes at Transition State of Activated Process by Persistent Homology

Explore the dynamics of reaction coordinates during barrier-crossing in complex systems through this insightful lecture. Delve into the investigation of alanine-dipeptide isomerization as a model for naturally occurring activation processes. Discover how persistent homology is used to quantify the topological structure of dynamic probability surfaces. Learn about the unexpected findings at the transition state ensemble, including the formation of a prominent probability peak and the presence of strong reactive vortexes. Examine the non-diffusive rotational fluxes observed in reactive trajectories and their implications for understanding barrier-crossing dynamics. Gain valuable insights into the cooperative movements along isocommitter surfaces and their role in shaping the complex landscape of activated processes in molecules like proteins.

Jie Liang: Non-Diffusive Vortexes at Transition State of Activated Process by Persistent Homology