Grand canonical ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate

H. Resat, M. Mezei

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

Abstract

The grand canonical ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated 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 theoretical results with experiments clearly show that the grand ensemble simulations can be far more advantageous than the comparable canonical ensemble simulations.

Original languageEnglish
Pages (from-to)1179-1190
Number of pages12
JournalBiophysical Journal
Volume71
Issue number3
DOIs
StatePublished - Sep 1996

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