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  • MURRAY, JS, et al. (author)
  • STATISTICALLY-BASED INTERACTION INDEXES DERIVED FROM MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS - A GENERAL INTERACTION PROPERTIES FUNCTION (GIPF)
  • 1994
  • In: Journal of Molecular Structure. - UNIV NEW ORLEANS, DEPT CHEM, NEW ORLEANS, LA 70148 USA. : ELSEVIER SCIENCE BV. - 0166-1280. ; 113, s. 55-64
  • Journal article (peer-reviewed)abstract
    • A number of physical properties determined primarily by non-covalent interactions can be expressed quantitatively in terms of molecular surface area plus three statistically-based quantities obtained from the surface electrostatic potential: II, a measure of local polarity; sigma(tot)2, which indicates the variability of the potential on the surface; upsilon, a measure of the balance between positive and negative regions. In the applications discussed, these quantities and the area are obtained through ab initio computations. The various specific relationships can be summarized through a general interaction properties function (GIPF), property = f(area, PI, sigma(tot)2, upsilon), the functional form of which depends upon the property of interest.
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  • Result 1-1 of 1
Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
BRINCK, T (1)
MURRAY, JS (1)
POLITZER, P (1)
LANE, P (1)
PAULSEN, K (1)
University
Royal Institute of Technology (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
1994 (1)

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