The early stage of a β-hairpin folding: The role of water molecules
Journal
Journal of the Chinese Chemical Society
Journal Volume
49
Journal Issue
5
Pages
783-789
Date Issued
2002
Author(s)
Abstract
Abstract 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.
SDGs
Type
journal article