Atomic Radii for Continuum Electrostatics Calculations on Nucleic Acids
✍ Scribed by Banavali, Nilesh K.; Roux, Benoıt
- Book ID
- 126133664
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 155 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
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
Atom-atom potential calculations have been used to study the possible mechanisms of dynamic disorder in COOH groups in solid carboxylic acids. Calculations on benzoic acid and a-methyl-trans-cinnamic acid have shown that both mechanisms -the double proton jump and the rotation of a carboxylic acid g
## Abstract Atomic charges derived from a recently described approach to the very rapid computation of AM1 electrostatic potentials (ESP) accurately parallel, but are ca. 20% smaller than, the corresponding HF/6‐31G\* values. The dipole moments computed from the AM1 charges are virtually identical