## Abstract The electrostatic potentials of 21 molecules containing different functional groups has been computed at the __ab initio__ RHF/6β31G\* level on a series of solvent accessible surfaces and compared with MNDO, AM1, and PM3βderived pontentials. We analyzed in detail the distribution of ele
Interrelation between electrostatic and lipophilicity potentials on molecular surfaces
β Scribed by Isabel Rozas; Qishi Du; Gustavo A. Arteca
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 892 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0263-7855
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The similarities among the molecular contours of three scalar fields, viz. electron density (ED), electrostatic potential (ESP) and bare nuclear potential (BNP) have been investigated. The topological resemblance between ESP and ED contour diagrams (as prompted by the Thomas-Fermi model)is more pron
## Abstract A procedure for calculating the molecular electrostatic potentials on surface envelopes surrounding macromolecules is presented. This new representation of potential is employed in studying BβDNA double helices and, from the results, deductions are drawn on the interaction specificities