Evolutionary search for paths on protein energy landscapes

Abstract

Proteins are in perpetual motion, switching between structures to regulate interactions with molecular partners. ese motions correspond to hops in an energy landscape that organizes the structures available to a protein by their potential energies. Here we introduce an evolutionary algorithm (EA) that computes structural excursions of a protein without the need to reconstruct its energy landscape a priori. e preliminary results are promising and suggest further directions of research.