Automatic method for identifying reaction coordinates in complex systems.

By Ao Ma, A. Dinner. Journal of Physical Chemistry B, 2005

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Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation (2011, background): “The search for such collective coordinates is a topic of active research [43, 44, 45, 46, 47, 48, 49].”
Towards a Theory of Transition Paths (2006, background): “Here ∂n̂ denotes the normal derivative on ∂!, and the operator at the right hand-side of (11) is the generator of the time-reversed process associated with (1): L R := −b · ∇ + 2 m div(am) · ∇ + a : ∇∇ (12) For time-reversible processes, −bm + div(am) = 0 and L R ≡ L .”
Forward flux sampling for rare event simulations (2009, methodology): “Ma and Dinner [70] proposed a method in which one uses ‘representative’ configurations corresponding to different values of the committor PB to determine the functional dependence of the committor on each of a chosen set of collective coordinates.”