Grand canonical Monte Carlo simulations of water in protein environments.

@article{Woo2004GrandCM,
  title={Grand canonical Monte Carlo simulations of water in protein environments.},
  author={H H Woo and Aaron R. Dinner and Beno{\^i}t Roux},
  journal={The Journal of chemical physics},
  year={2004},
  volume={121 13},
  pages={6392-400}
}
The grand canonical simulation algorithm is considered as a general methodology to sample the configuration of water molecules confined within protein environments. First, the probability distribution of the number of water molecules and their configuration in a region of interest for biochemical simulations, such as the active site of a protein, is derived by considering a finite subvolume in open equilibrium with a large system serving as a bulk reservoir. It is shown that the influence of… CONTINUE READING

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