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RECORD NUMBER: 30 OF 100

OLS Field Name OLS Field Data
Main Title Evaluation of a Finite Multipole Expansion Technique for the Computation of Electrostatic Potentials of Dibenzo-p-Dioxins and Related Systems.
Author Murray, J. S. ; Grice, M. E. ; Politzer, P. ; Rabinowitz, J. R. ;
CORP Author New Orleans Univ., LA. Dept. of Chemistry.;Health Effects Research Lab., Research Triangle Park, NC. Genetic Toxicology Div.
Publisher c1990
Year Published 1990
Report Number EPA/600/J-90/017;
Stock Number PB90-217423
Additional Subjects Electric potential ; Electrostatic charge ; Biochemistry ; Pattern recognition ; Computerized simulation ; Chemical reactions ; Molecular orbitals ; Electron density(Concentration) ; Enzymes ; Wave functions ; Dipoles ; Drugs ; Reprints ; Dioxins ; Molecular biology ; Finite multipole expansion technique ; GAUSSIAN 82 computer programs ; Dibenzodioxin/tetrachloro ; Dibenzodioxin/chloro-fluoro ; Naphthalene/chloro-dinitro ; Receptors
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NTIS  PB90-217423 Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy. NTIS 08/27/1990
Collation 11p
Abstract
The electrostatic potential V(r) that the nuclei and electrons of a molecule create in the surrounding space is well established as a guide in the study of molecular reactivity, and particularly, of biological recognition processes. Its rigorous computation is, however, very demanding of computer time for large molecules, such as those of interest in recognition interactions. The authors have accordingly investigated the use of an approximate finite multicenter multipole expansion technique to determine its applicability for producing reliable electrostatic potentials of dibenzo-p-dioxins and related molecules, with significantly reduced amounts of computer time, at distances of interest in recognition studies. A comparative analysis of the potentials of three dibenzo-q-dioxins and a substituted naphthalene molecule computed using both the multipole expansion technique and GAUSSIAN 82 at the STO-5G level has been carried out. Overall they found that regions of negative and positive V(r) at 1.75 A above the molecular plane are very well reproduced by the multipole expansion technique, with up to a twenty-fold improvement in computer time. (Copyright (c) 1990 by John Wiley and Sons, Inc.)