Transition states in ultra–coarse-grained lattice models of membrane diffusion

Determine whether correct transition states can be identified for barrier-hopping dynamics in ultra–coarse-grained lattice models of membrane lipid diffusion and, if so, whether such transition states yield an accurate description of microscopic activation processes.

Background

To capture activation barriers in lattice simulations, the authors introduce Barrier Hopping Dynamics (BHD) as a simplified alternative to Kawasaki dynamics. They emphasize that including realistic transition-state free energies could, in principle, improve accuracy.

However, they point out a fundamental modeling uncertainty: in ultra–coarse-grained lattice descriptions, it may be infeasible to identify correct transition states or to ensure that such states accurately represent underlying microscopic activation processes.