Figure 10.2.3.1   Pictorial flowchart of rotamer optimization by genetic algorithm.


A population of random sequences and rotamers are generated for the target backbone. Structures with
lower energies mate with each other (shown below), exchanging sequences and rotamers to form hybrids that often have
better energy, and therefore get selected. Mutations that alter an amino acid identity or rotamer conformation
add diversity to the gene pool. High energy structures are eliminated from the population. This process of
recombination, mutation, and selection is repeated iteratively until convergence is achieved.

Recombination and mutation change the rotamer or amino-acid identity: