Grand Canonical Ensemble Monte Carlo Simulation of the dCpG/Proflavine Crystal Hydrate. Abstract: The grand canonical ensemble Monte Carlo molecular simulation method is used to investogate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercaleted complex. The objective of this study is to show by example that the recently 1advocated grand canonical ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretiacl results with experiments clearly show that the grad ensemble simulation can be far more advantageous than the comparable canonicak ensemble simulations.