Evaluation of a finite multipole expansion technique for the computation of electrostatic potentials of dibenzo-p-dioxins and related systems
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.
- Research Organization:
- New Orleans Univ., LA (USA). Dept. of Chemistry
- OSTI ID:
- 6742507
- Report Number(s):
- PB-90-217423/XAB
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
AROMATICS
CHEMICAL REACTIONS
COMPUTER CODES
COMPUTERIZED SIMULATION
CONDENSED AROMATICS
DIOXIN
ELECTRIC POTENTIAL
ELECTRONS
ELEMENTARY PARTICLES
ENZYMES
FERMIONS
HETEROCYCLIC COMPOUNDS
HYDROCARBONS
LEPTONS
MEMBRANE PROTEINS
MOLECULAR BIOLOGY
NAPHTHALENE
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
PROTEINS
RECEPTORS
SIMULATION