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Paper detail

Combination of genetic crossover and replica-exchange method for conformational search of protein systems

We combined the genetic crossover, which is one of the operations of genetic algorithm, and replica-exchange method in parallel molecular dynamics simulations. The genetic crossover and replica-exchange method 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 $α$-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.

preprint2015arXivOpen access
Yoshitake SakaeTomoyuki HiroyasuMitsunori MikiKatsuya IshiiYuko Okamoto
cond-mat.stat-mechBiological PhysicsBiomolecules
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Yoshitake SakaeTomoyuki HiroyasuMitsunori MikiKatsuya IshiiYuko Okamoto

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