An evolutionary algorithm to model structural excursions of a protein

Excursions of a protein between different structures at equilibrium are key to its ability to modulate its biological function. The energy landscape, which organizes structures available to a protein by their energetics, contains all the information needed to characterize and simulate structural excursions. Computational research aims to uncover such excursions to complement wet-laboratory studies in characterizing protein equilibrium dynamics. Popular strategies adapt the robot motion planning framework and construct full or partial, structured representations of the energy landscape. In this paper, we present a novel, complementary approach based on evolutionary computation. We propose an evolutionary algorithm that evolves path representations of a specific structural excursion without a priori construction of the energy landscape. Preliminary applications on healthy and pathogenic variants of a protein central to human health are promising and warranting further investigation of evolutionary search techniques for modeling protein structural excursions.