Finding pathways between distant local minima

TL;DR

This paper introduces an efficient algorithm using Dijkstra's method to find pathways between distant local minima on potential energy surfaces, demonstrated on molecular systems like buckminsterfullerene and protein folding.

Contribution

A novel algorithm employing Dijkstra's shortest path approach for constructing pathways between local minima with many transition states, improving efficiency over previous methods.

Findings

Successfully constructed pathways with up to 163 transition states.

Applied the method to complex molecular systems including fullerenes and proteins.

Pathways will be used in future discrete path sampling calculations.

Abstract

We report a new algorithm for constructing pathways between local minima that involve a large number of intervening transition states on the potential energy surface. A significant improvement in efficiency has been achieved by changing the strategy for choosing successive pairs of local minima that serve as endpoints for the next search. We employ Dijkstra's algorithm to identify the `shortest' path corresponding to missing connections within an evolving database of local minima and the transition states that connect them. The metric employed to determine the shortest missing connection is a function of the minimised Euclidean distance. We present applications to the formation of buckminsterfullerene and to the folding of the B1 domain of protein G, tryptophan zippers, and the villin headpiece subdomain. The corresponding pathways contain up to 163 transition states, and will be used in future discrete path sampling calculations.