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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/121/05/0815-0821

    • Keywords

       

      Molecular electrostatic potential (MESP); molecular recognition; topography; critical point (CP).

    • Abstract

       

      The recognition of interaction between two molecules is analysed via the topography of their molecular electrostatic potentials (MESP). The point of recognition between two species is proposed to be the geometry at which there is a change in the nature of the set of MESP critical points of one of the molecules vis-a-vis with its MESP topography at infinite separation. These results are presented for certain model systems such as pyridine and benzene dimers, cytosine-guanine and adenine-thymine base pairs in various orientations of approach of the two species.

    • Author Affiliations

       

      Dhimoy K Roy1 P Balanarayan1 Shridhar R Gadre1

      1. Department of Chemistry, University of Pune, Pune 411 007

    • Dates

       
      Published
      September 2009

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