Signatures of molecular recognition from the topography of electrostatic potential
Dhimoy K Roy P Balanarayan Shridhar R Gadre
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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.
Dhimoy K Roy1 P Balanarayan1 Shridhar R Gadre1
Volume 135, 2023
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