Potential derived point charge model study of electrostatic interaction energies in some complexes of water with uracil, thymine, and cytosine

✍ Scribed by Naba K. Ray; Giorgio Bolis; Masayuki Shibata; Robert Rein

• Publisher: John Wiley and Sons
• Year: 1984
• Tongue: English
• Weight: 626 KB
• Volume: 26
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560260727

✦ Synopsis

Potential derived (PD) point charges and segmental multipole moments are calculated for water, uracil, thymine, and cytosine using STO-3G quality wave functions. The PD point charges are used to estimate the electrostatic interaction energies for a series of complexes of water with these nucleic acid bases. It is shown here that the results obtained using simple PD charge model is very similar to those obtained from more elaborate segmental multipole moment analysis.