LAUSR

We present a new computational approach to sample multiple reaction pathways with fixed initial and final states through global optimization of Onsager-Machlup action using the conformationalspace annealing method. This approach successfully samples not only the most dominant pathway but also many other possible paths without initial guesses on reaction pathways. Pathway spaceis efficiently sampled by crossover operations of a set of paths and preserving the diversity of sampled pathways. The sampling ability of the approach is assessed by finding pathways for the conformational changes of alanine dipeptide and hexane. The benchmarks demonstrate that the rank order and the transition time distribution of multiple pathways identified by the new approach are in good agreement with those of long molecular dynamics simulations. We also show that the folding pathway of the mini-protein FSD-1 identified by the new approach is consistent with previous molecular dynamics simulations and experiments.