Potential-derived point-charge model study of electrostatic interactions in DNA base components.
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.
Ray
N K
NK
Department of Experimental Pathology and Biophysics, Roswell Park Memorial Institute, Buffalo, New York 14263, USA.
Shibata
M
M
Bolis
G
G
Rein
R
R
D000225:Adenine / Q000737:chemistry; D001482:Base Composition; D003596:Cytosine / Q000737:chemistry; D004247:DNA / Q000737:chemistry*; D004563:Electrochemistry; D006147:Guanine / Q000737:chemistry; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D055672:Static Electricity; D013941:Thymine / Q000737:chemistry
D006147:Guanine; D003596:Cytosine; D004247:DNA; D000225:Adenine; D013941:Thymine