Cyclic peptides and ion channels

Up to date, two AIMD studies have been performed in this field. The first dealt with self-assembled polypeptides nanotubes [28]. These systems have a variety of potential application in biochemistry and material science, from optoelectronics to the construction of drug delivery vehicles. Calculations carried out on Cyclo[D-Ala-Glu-D-Ala-Gln]2 in the crystal phase showed also in this case excellent agreement with available structural data and provided novel information on intra- and intermolecular H-bond patterns. 

In the second study, the proton diffusion through a polyglycine analog of the gramicidin channel was analyzed [27]. These simulations showed that the diffusion process is very rapid and furthermore, is assisted by the polypeptide backbone. Thus, the latter emerges cis a key factor for rapid proton transfer through the channel. 

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