𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of structural similarity by the alignment of molecular electrostatic potentials

✍ 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.


πŸ“œ SIMILAR VOLUMES


Calculation of molecular electrostatic p
✍ J.C. Culberson; Michael C. Zerner πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 411 KB

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

Registration, orientation, and similarit
✍ Platt, Daniel E.; Silverman, B. David πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 709 KB

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

Analytical calculation of atomic and mol
✍ S. Srebrenik; H. Weinstein; R. Pauncz πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 402 KB

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