The early stage of a β-hairpin folding: The role of water molecules

Water has been shown to play a crucial role in stability and catalytical function. Our purpose is to understand the salvation behavior of water molecules during the folding process, in particular, a deca-peptide β-hairpin folding. We performed molecular dynamics simulation by employing AMBER6.0 with an explicit water model. The results indicate that water molecules surrounding a biomolecule can be categorized into at least three shells.