title: Classical molecular electrostatics: recognition of ligands in proteins and the vibrational Stark effect.
abstract: It is shown that classical electrostatics quantitatively describes both the binding of the diatomic ligands XO (X = C, N, O) to the heme group in myoglobin and the dependence of their vibrational frequencies upon an external field, the vibrational Stark effect. The key is a proper treatment of induced dipoles. The results suggest that ligand binding occurs via an "electrostatic bond", a generalization of the standard ionic bond to include induction, and, more generally, that classical electrostatics can replace quantum mechanics for a considerable simplification of some complex problems.
authors.affiliation: Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.
authors.forename: Parminder K
authors.initials: PK
authors.lastname: Mankoo
authors.forename: Tom
authors.initials: T
authors.lastname: Keyes
mesh_terms: D007501:Iron / Q000737:chemistry; D008024:Ligands; D008962:Models, Theoretical; D009211:Myoglobin / Q000737:chemistry; D011506:Proteins / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D008024:Ligands; D009211:Myoglobin; D011506:Proteins; D007501:Iron