Simulation and Rates of Water Passage through the GlpF an AQP Channel

Simulation and Rates of Water Passage through the GlpF (an AQP) Channel 

To understand the conduction of water through AQP channels such as the GlpF channel, the crystal structure of GlpF with only water in the channel at 2.7 A that reveals the mean positions and probabilities of position can be compared with a molecular simulation in which 7-9 water 

Molecular mechanics is a rapidly evolving held that is now finding remarkable successes in the membrane channel held which may be well suited to the conditions applied. Thus it is most useful not only when molecular mechanics can rationalize the experimentally determined rates of conductance and selectivities, but when it also serves to allow predictive simulations that test hypotheses prior to experiment. In these cases the technology has reached a most useful prospective phase. 

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