In a series of earlier studies, we showed that a variety of solution, liquid, and solid-phase properties can be represented analytically in terms of quantities related to the electrostatic potentials on molecular surfaces. These quantities include the positive and negative extrema, the positive and
Molecular surface electrostatic potentials and anesthetic activity
β Scribed by Gavin Trogdon; Jane S. Murray; Monica C. Concha; Peter Politzer
- Publisher
- Springer-Verlag
- Year
- 2006
- Tongue
- English
- Weight
- 637 KB
- Volume
- 13
- Category
- Article
- ISSN
- 1610-2940
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π SIMILAR VOLUMES
The computed molecular surface electrostatic potentials of a group of anticonvulsants of various chemical types were investigated with the objective of identifying common features that may be related to their activities. The calculations were carried out with the density functional B3P86r6-31G\* pro
## Abstract The electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full __ab initio__ treatment. Other related possible simplifications are al