Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
It has been shown that an easier procedure to the study of molecular electrostatic potentials than the prevalent monopole isopotential approach is to use a dipole as the mapping device: allow the dipole to move on a geometrical surface enclosing the molecule such that the distance between the surface and the nearest atoms of the molecule (closest distance of approach) is fixed, say at 2 Å, calculate the electrostatic interaction energy between the molecule and the dipole at different points of the surface, and let the dipole orient itself along the minimum energy direction and treat these minimum energies as the desired electrostatic potentials. Thus the favorable binding sites of a given molecule for other species along with their relative orientations can be obtained. This procedure has been applied to the nucleic acid bases using the necessary input data from two independent sources. Thus success of the procedure in predicting important features of molecular electrostatic potentials has been demonstrated.
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