Classical molecular electrostatics: recognition of ligands in proteins and the vibrational Stark effect.

J Phys Chem B

Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.

Published: December 2006

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.

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http://dx.doi.org/10.1021/jp063971vDOI Listing

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