Computer simulations to study protein dynamics are greatly hampered by the multiple-minima problem in which the simulations will get trapped in states of energy local minima, resulting in errors. In order to overcome this difficulty, we have been advocating the uses of generalized-ensemble algorithms which are based on non-Boltzmann weight factors so that random walks in temperature and/or other parameters are performed. In this talk, I will give various results of applications of generalized-ensemble algorithms to protein systems.

Protein dynamics studied by generalized-ensemble simulations

251st National Meeting (2016)

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