| The use of the electrostatic potential at the molecular surface in recognition interactions: dibenzo-p-dioxins and related systems. | |
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MedLine Citation:
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PMID: 2282355 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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An ab initio self-consistent-field molecular orbital approach was used to compute the electrostatic potentials of dibenzo-p-dioxin, 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), two analogues of the latter, and two isomeric benzoflavones on a three-dimensional molecular surface corresponding to the contour of constant electronic density equal to 0.002 electrons/bohr3. The results are discussed in relation to the biological activities of the respective molecules. It is shown that the electrostatic potential graphically depicted on the molecular surface is well suited for the study of recognition interactions, such as are believed to be involved in the initial receptor-mediated step leading to toxicity in the dibenzo-p-dioxins. The surface potential has the advantage of clearly showing steric features that may play a role in understanding the recognition process being investigated. |
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Authors:
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P Sjoberg; J S Murray; T Brinck; P Evans; P Politzer |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S. |
Journal Detail:
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Title: Journal of molecular graphics Volume: 8 ISSN: 0263-7855 ISO Abbreviation: J Mol Graph Publication Date: 1990 Jun |
Date Detail:
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Created Date: 1991-03-15 Completed Date: 1991-03-15 Revised Date: 2006-11-15 |
Medline Journal Info:
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Nlm Unique ID: 9014762 Medline TA: J Mol Graph Country: UNITED STATES |
Other Details:
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Languages: eng Pagination: 81-5, 89-90 Citation Subset: IM |
Affiliation:
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Nobel Chemicals, Nobel Industries Sweden, Karskoga. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Computer Graphics Dioxins / chemistry* Isomerism Molecular Conformation* Tetrachlorodibenzodioxin / chemistry* |
| Chemical | |
Reg. No./Substance:
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0/Dioxins; 1746-01-6/Tetrachlorodibenzodioxin; 262-12-4/dibenzo(1,4)dioxin |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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