Original auempls 10 calculate elecrrosIatic pmenlials (EPs) from semi-empirical wavcfumxions okn railed IO march either ;:b initio calculations or rcsulrs inferred from experiment. We rs-cxnmine this problem for benzene and cylosine. LWO or rhe molecules which led 10 the demise or EP studies using w
Calculation of structural similarity by the alignment of molecular electrostatic potentials
β Scribed by David A. Thorner; David J. Wild; Peter Willett; P. Matthew Wright
- Book ID
- 111568309
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 114 KB
- Volume
- 9/11
- Category
- Article
- ISSN
- 0928-2866
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The use of a multipolar decomposition of the far electrostatic potential for the purposes of molecular field similarity comparison between structurally different molecules has been impractical because the multipolar decomposition depends on the center of expansion. That center of expansion is essent
An nnnlytic formulation is given for the total potential in atomic and molecular systems, based on the eIectrostatic approach from the Hetlmann-Feynman theorem. The potential function is obtained from the anaIytic solution of the Poisson equation using charge densities expressed as a superposition o