Conformational search simulations of Trp-cage using genetic crossover

We applied an effective conformational sampling method using genetic crossover to Trp-cage mini-protein. In this method, we incorporate the genetic crossover, which is one of the operations of genetic algorithm, in parallel molecular dynamics simulations. The genetic crossover can search the global conformational space by exchanging the corresponding parts between a pair of conformations of a protein. In this study, we applied this method to an -helical protein, Trp-cage mini protein, which has 20 amino-acid residues. The conformations obtained from the simulations are in good agreement with the experimental results.

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