Ontology highlight
ABSTRACT:
SUBMITTER: Michel J
PROVIDER: S-EPMC2891159 | biostudies-literature | 2009 Oct
REPOSITORIES: biostudies-literature
Michel Julien J Tirado-Rives Julian J Jorgensen William L WL
The journal of physical chemistry. B 20091001 40
An efficient molecular simulation methodology has been developed to determine the positioning of water molecules in the binding site of a protein or protein-ligand complex. Occupancies and absolute binding free energies of water molecules are computed using a statistical thermodynamics approach. The methodology, referred to as Just Add Water Molecules (JAWS), features "theta-water" molecules that can appear and disappear on a binding-site grid. Key approximations render the technique far more ef ...[more]