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HERO ID
6931019
Reference Type
Journal Article
Title
Signatures of molecular recognition from the topography of electrostatic potential
Author(s)
Roy, DK; Balanarayan, P; Gadre, SR; ,
Year
2009
Is Peer Reviewed?
1
Journal
Proceedings of the Indian Academy of Sciences - Chemical sciences
ISSN:
0253-4134
Publisher
INDIAN ACAD SCIENCES
Location
BANGALORE
Page Numbers
815-821
DOI
10.1007/s12039-009-0097-5
Web of Science Id
WOS:000271982000031
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.
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