Monte Carlo Simulation of Water Interaction with Gramicidin A Transmembrane Channel: Hydrogen Bond Analysis

The conformational structure of water molecules inside and close to the ends of the Gramicidin A transmembrane channel is examined by a statistical method which determines the persistence, over the Monte Carlo generated configurations, of hydrogen bonds among water molecules. The same kind of analysis is applied to results of simulation experiments in which monovalent cations are placed in a fixed position inside the channel.