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Classical Molecular Electrostatics: Recognition of Ligands in Proteins and the Vibrational Stark Effect
Ist Teil von
The journal of physical chemistry. B, 2006-12, Vol.110 (49), p.25074-25079
Ort / Verlag
United States: American Chemical Society
Erscheinungsjahr
2006
Link zum Volltext
Quelle
MEDLINE
Beschreibungen/Notizen
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.