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 aci
โฆ LIBER โฆ
Potential-Derived point-charge model study of electrostatic interaction energies in some hydrogen-bonded systems
โ Scribed by Naba K. Ray; Masayuki Shibata; Giorgio Bolis; Robert Rein
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 450 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
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We compare the electrostatic potential surrounding several natural and synthetic nucleic acid bases calculated using an atom-centered multiple expansion (ACME) derived from integration of the charge distribution with that from potentialderived charges (PDCs) obtained using the CHELPG procedure. When