Roy, Dhimoy K. ; Balanarayan, P. ; Gadre, Shridhar R. (2009) Signatures of molecular recognition from the topography of electrostatic potential Journal of Chemical Sciences, 121 (5). pp. 815-821. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/chemsci/Pdf-Sep2009/815.pdf
Related URL: http://dx.doi.org/10.1007/s12039-009-0097-5
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.
| Item Type: | Article |
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| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Molecular electrostatic potential (MESP); Molecular recognition; Topography; Critical point (CP) |
| ID Code: | 10530 |
| Deposited On: | 04 Nov 2010 05:14 |
| Last Modified: | 16 May 2016 20:08 |
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