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Potential-derived point-charge model study of electrostatic interactions in DNA base components
1Department of Experimental Pathology and Biophysics, Roswell Park Memorial Institute, Buffalo, New York 14263, USA.
Chemical Physics Letters
|August 24, 1984
Abstract:
Ab initio electrostatic potentials obtained using STO-3G wavefunctions for guanine, cytosine, adenine, and thymine are used to calculate potential-derived (PD) point charges for these base components. Calculated PD point charges are used to estimate the electrostatic contributions to hydrogen-bonding and stacking interaction energies of ten sequence isomers of B-DNA. These estimates are in excellent agreement with the results of the more elaborate segmental multipole moment expansion technique.