AN AB INITIO MOLECULAR DYNAMICS STUDY OF HYDRATION STRUCTURE OF HYDROPHOBIC CHAIN-LIKE MOLECULES WITH SIDE HYDROPHILIC GROUPS

Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine,1 Svientsitskii St., UA79011 Lviv, Ukraine(Received January 31, 2007)Ab initio geometry optimization of a single molecule and CarParrinello molecular dynamicssimulation for the hydrated molecule were applied in order to study hydration shell of a chain-likemolecule CH