APPLIED MATH SEMINAR

Title: From Transition Paths to Transition States and Reaction
Coordinates


Speaker: Gerhard Hummer, Laboratory of Chemical Physics, NIDDK,
National Institutes of Health


When/where: Tuesday, Mar 1st, 4:15PM AKW 400


Abstract: The molecular mechanism of a reaction in solution is reflected in its
transition-state ensemble and transition paths. Equilibrium and
transition-path ensembles are related through a Bayesian expression
that can be used to identify transition states, optimize reaction
coordinates, and estimate rate coefficients. The theory is illustrated
with applications to protein folding and dipole reorientation of
an ordered water chain inside a carbon nanotube.