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Electrostatic Potentials as Descriptors of Molecular Reactivity: The Basis for Some Successful Predictions of Biological Activity

  • Harel Weinstein
  • Roman Osman
  • Jack Peter Green
  • Sid Topiol

Abstract

Almost immediately after the theoretical basis of the molecular electrostatic potential (MEP) was described (see reference 1 for a review) and efficient methods of calculation were devised,2 the MEP became an important reactivity index in studies of a large variety of molecular interactions (for a recent review see reference 3). The utility of this approach to molecular reactivity is continually demonstrated, and the present volume is further proof of the wide scope of use that MEP’s have found in chemistry, biochemistry and related disciplines. Concomitantly there is a growing concern with the shortcomings of the method and a need to illustrate the reasons for success and failure of this approach in studies of molecular reactivity.

Keywords

Electrostatic Potential Point Charge Molecular Electrostatic Potential Orientation Vector Molecular Reactivity 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1981

Authors and Affiliations

  • Harel Weinstein
    • 1
  • Roman Osman
    • 1
  • Jack Peter Green
    • 1
  • Sid Topiol
    • 1
  1. 1.Department of PharmacologyMount Sinai School of Medicine Of the City University of New YorkNew YorkUSA

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