title: The use of chlorobenzene as a probe molecule in molecular dynamics simulations.
abstract: We map ligand binding sites on protein surfaces in molecular dynamics simulations using chlorobenzene as a probe molecule. The method was validated on four proteins. Two types of affinity maps that identified halogen and hydrophobic binding sites on proteins were obtained. Our method could prove useful for the discovery and development of halogenated inhibitors.
authors.affiliation: Department of Chemistry, University of Cambridge , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Yaw Sing
authors.initials: YS
authors.lastname: Tan
authors.forename: David R
authors.initials: DR
authors.lastname: Spring
authors.forename: Chris
authors.initials: C
authors.lastname: Abell
authors.forename: Chandra
authors.initials: C
authors.lastname: Verma
mesh_terms: D001665:Binding Sites; D002722:Chlorobenzenes / Q000737:chemistry*; D055808:Drug Discovery; D056004:Molecular Dynamics Simulation; D015335:Molecular Probes / Q000737:chemistry*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*
chemical_list: D002722:Chlorobenzenes; D015335:Molecular Probes; D011506:Proteins; C031294:chlorobenzene