Kumar, Prasun and Kailasam, Senthilkumar and Chakraborty, Shaunak and Bansal, Manju (2014) MolBridge: a program for identifying nonbonded interactions in small molecules and biomolecular structures. In: JOURNAL OF APPLIED CRYSTALLOGRAPHY, 47 (5). pp. 1772-1776.
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Identification and analysis of nonbonded interactions within a molecule and with the surrounding molecules are an essential part of structural studies, given the importance of these interactions in defining the structure and function of any supramolecular entity. MolBridge is an easy to use algorithm based purely on geometric criteria that can identify all possible nonbonded interactions, such as hydrogen bond, halogen bond, cation-pi, pi-pi and van der Waals, in small molecules as well as biomolecules. The user can either upload three-dimensional coordinate files or enter the molecular ID corresponding to the relevant database. The program is available in a standalone form and as an interactive web server with Jmol and JME incorporated into it. The program is freely downloadable and the web server version is also available at http://nucleix.mbu.iisc.ernet.in/molbridge/index.php.
| Item Type: | Journal Article |
|---|---|
| Publication: | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
| Publisher: | WILEY-BLACKWELL |
| Additional Information: | Copy right for this article belongs to the WILEY-BLACKWELL, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA |
| Department/Centre: | Division of Biological Sciences > Molecular Biophysics Unit Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 14 Nov 2014 07:27 |
| Last Modified: | 14 Nov 2014 07:27 |
| URI: | http://eprints.iisc.ac.in/id/eprint/50262 |
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