Protein conformation space optimization method based on distribution estimation and replica exchange strategies

The invention discloses a protein conformation space optimization method based on distribution estimation and replica exchange strategies. Under a basic framework of a genetic algorithm, firstly, a plurality of Monte Carlo trajectories are started at each replica layer to form an initialization population, and the distribution estimation strategy is utilized to construct a residue sampling probability distribution model and a fragment search probability distribution model; then guidance of space sampling of individuals is carried out according to the constructed probability distribution modelto generate new mutation individuals, crossover is carried out according to set crossover probability, and superior individuals are selected according to energy values to update the population; and finally, replica exchange is carried out on the individuals of adjacent replica layers, thus conformation diversity is effectively enhanced, and a series of near-natural-state conformations is lastly obtained. According to the