Effective samplings in the conformational space are necessary to predict the native structures of proteins. The replica-exchange method is one of the most well-known methods among the generalized-ensemble algorithms which realize effective samplings in the conformational space for biomolecular systems. However, the replica-exchange method (REM) has a difficulty for large systems that many replicas are needed to realize such effective samplings. In other words, huge amount of computer time is required in the replica-exchange method for the large systems.In order to overcome this difficulty, we proposed a new replica-exchange method, which we refer to as the Coulomb replica-exchange method (CREM), recently. In this CREM, electrostatic charges are exchanged among replicas and then the free-energy barrier come from the electrostatic interactions are reduced. Consequently, the CREM simulations realize effective samplings in the conformational space. I will show the effectiveness of this method in my poster presentation.

Efficiency of the Coulomb replica-exchange method for biomolecular systems

243rd National Meeting (2012)

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