MOLECULAR MODELING & DYNAMICS OF ION CHANNEL PROTEINS IN MEMBRANES

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Through the use of the modeling tools provided by the Computer Graphics Laboratory, we have been able to generate a number of different models of the Influenza M2 ion channel. We have inserted this channel into model membrane systems, and have performed molecular dynamics simulations extending into the nanosecond timescale. Preliminary results indicate that the protein remains in an alpha helical bundle, and that the closed state of the protein keeps water from passing through the channel. We plan further structural studies on this, and related proteins for which the resoruces at the CGL will play an important role. This work is also the focus of a major component of a program project grant to study the molecular mechanisms leading to anesthesia.