1. MolBridge: a program for identifying nonbonded interactions in small molecules and biomolecular structures
- Author
-
Prasun Kumar, Manju Bansal, Senthilkumar Kailasam, and Shaunak Chakraborty
- Subjects
Web server ,Halogen bond ,Hydrogen bond ,Chemistry ,Supramolecular chemistry ,computer.software_genre ,Small molecule ,General Biochemistry, Genetics and Molecular Biology ,Computational science ,symbols.namesake ,Upload ,Identification (information) ,Computational chemistry ,symbols ,van der Waals force ,computer - Abstract
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.MolBridgeis an easy to use algorithm based purely on geometric criteria that can identify all possible nonbonded interactions, such as hydrogen bond, halogen bond, cation–π, π–π 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 withJmolandJMEincorporated 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.
- Published
- 2014
- Full Text
- View/download PDF