Generalized-ensemble algorithms for molecular simulations of biopolymers.

  title={Generalized-ensemble algorithms for molecular simulations of biopolymers.},
  author={Ayori Mitsutake and Yuji Sugita and Yuko Okamoto},
  volume={60 2},
In complex systems with many degrees of freedom such as peptides and proteins, there exists a huge number of local-minimum-energy states. Conventional simulations in the canonical ensemble are of little use, because they tend to get trapped in states of these energy local minima. A simulation in generalized ensemble performs a random walk in potential energy space and can overcome this difficulty. From only one simulation run, one can obtain canonical-ensemble averages of physical quantities as… CONTINUE READING


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