| Our projects are focused on studies of proton interactions and a possible proton transfer in models of short protonated oligopeptides in the gas phase. Very precise ab initio and density functional methods are used to give static picture about proton transfer, whereas dynamical picture is examined by means of Car-Parinello quantum molecular dynamics. Extrapolated gas phase studies are used for design of experimental and computational studies in biologically relevant environments. They can also be useful in description of fragmentation processes when peptides or proteins are analyzed by mass spectroscopy. |
