Structural/Functional Relationships in Alpha-hairpinins

The graduate work deals with the spatial structure prediction of the designed peptide Tk-hefu2 (that belongs to alpha-hairpinins family) and studying the possibilities that molecular dynamics methods (MD) have to offer in this area of research The spatial structure of the Tk-hefu2 was predicted using computational molecular modeling approach. It has been shown that significant conformational transition of the Tk-hefu2 can be revealed using MD only in some cases. Structural and dynamic properties of several predicted structures were described. The Protein Surface Topology method was used for assessing the plausibility of predicted structures. Building on the gathered results, the expected structure of the Tk-hefu2 was proposed. The result of the thesis can help in further studying of structural/functional relationships in alpha-hairpinins. Some findings can be useful for the spatial structure prediction of other peptides as well.